id	sid	tid	token	lemma	pos
cord-293304-kakxmc14	1	1	key	key	JJ
cord-293304-kakxmc14	1	2	:	:	:
cord-293304-kakxmc14	1	3	cord-293304-kakxmc14	cord-293304-kakxmc14	ADD
cord-293304-kakxmc14	1	4	authors	author	NNS
cord-293304-kakxmc14	1	5	:	:	:
cord-293304-kakxmc14	1	6	Achutha	Achutha	NNP
cord-293304-kakxmc14	1	7	,	,	,
cord-293304-kakxmc14	1	8	A.	A.	NNP
cord-293304-kakxmc14	1	9	S.	S.	NNP
cord-293304-kakxmc14	1	10	;	;	:
cord-293304-kakxmc14	1	11	Pushpa	Pushpa	NNP
cord-293304-kakxmc14	1	12	,	,	,
cord-293304-kakxmc14	1	13	V.	V.	NNP
cord-293304-kakxmc14	1	14	L.	L.	NNP
cord-293304-kakxmc14	1	15	;	;	:
cord-293304-kakxmc14	1	16	Suchitra	Suchitra	NNP
cord-293304-kakxmc14	1	17	,	,	,
cord-293304-kakxmc14	1	18	Surendran	Surendran	NNP
cord-293304-kakxmc14	1	19	title	title	NN
cord-293304-kakxmc14	1	20	:	:	:
cord-293304-kakxmc14	1	21	Theoretical	theoretical	JJ
cord-293304-kakxmc14	1	22	Insights	insight	NNS
cord-293304-kakxmc14	1	23	into	into	IN
cord-293304-kakxmc14	1	24	the	the	DT
cord-293304-kakxmc14	1	25	Anti	Anti	NNP
cord-293304-kakxmc14	1	26	-	-	NNP
cord-293304-kakxmc14	1	27	SARS	SARS	NNP
cord-293304-kakxmc14	1	28	-	-	HYPH
cord-293304-kakxmc14	1	29	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	1	30	Activity	Activity	NNP
cord-293304-kakxmc14	1	31	of	of	IN
cord-293304-kakxmc14	1	32	Chloroquine	Chloroquine	NNP
cord-293304-kakxmc14	1	33	and	and	CC
cord-293304-kakxmc14	1	34	Its	-PRON-	PRP$
cord-293304-kakxmc14	1	35	Analogs	Analogs	NNP
cord-293304-kakxmc14	1	36	and	and	CC
cord-293304-kakxmc14	1	37	In	in	IN
cord-293304-kakxmc14	1	38	Silico	Silico	NNP
cord-293304-kakxmc14	1	39	Screening	screening	NN
cord-293304-kakxmc14	1	40	of	of	IN
cord-293304-kakxmc14	1	41	Main	Main	NNP
cord-293304-kakxmc14	1	42	Protease	Protease	NNP
cord-293304-kakxmc14	1	43	Inhibitors	Inhibitors	NNP
cord-293304-kakxmc14	1	44	date	date	NN
cord-293304-kakxmc14	1	45	:	:	:
cord-293304-kakxmc14	1	46	2020	2020	CD
cord-293304-kakxmc14	1	47	-	-	HYPH
cord-293304-kakxmc14	1	48	09	09	CD
cord-293304-kakxmc14	1	49	-	-	SYM
cord-293304-kakxmc14	1	50	22	22	CD
cord-293304-kakxmc14	1	51	journal	journal	NN
cord-293304-kakxmc14	1	52	:	:	:
cord-293304-kakxmc14	1	53	J	J	NNP
cord-293304-kakxmc14	1	54	Proteome	Proteome	NNP
cord-293304-kakxmc14	1	55	Res	res	NN
cord-293304-kakxmc14	1	56	DOI	doi	NN
cord-293304-kakxmc14	1	57	:	:	:
cord-293304-kakxmc14	2	1	10.1021	10.1021	CD
cord-293304-kakxmc14	2	2	/	/	SYM
cord-293304-kakxmc14	2	3	acs.jproteome.0c00683	acs.jproteome.0c00683	NN
cord-293304-kakxmc14	2	4	sha	sha	NNP
cord-293304-kakxmc14	2	5	:	:	:
cord-293304-kakxmc14	2	6	4ef32bacf98fffe587c960dba4451dfc533fdf83	4ef32bacf98fffe587c960dba4451dfc533fdf83	NNP
cord-293304-kakxmc14	2	7	doc_id	doc_id	CD
cord-293304-kakxmc14	2	8	:	:	:
cord-293304-kakxmc14	2	9	293304	293304	CD
cord-293304-kakxmc14	2	10	cord_uid	cord_uid	NNS
cord-293304-kakxmc14	2	11	:	:	:
cord-293304-kakxmc14	3	1	kakxmc14	kakxmc14	CC
cord-293304-kakxmc14	4	1	[	[	-LRB-
cord-293304-kakxmc14	4	2	Image	image	NN
cord-293304-kakxmc14	4	3	:	:	:
cord-293304-kakxmc14	4	4	see	see	VB
cord-293304-kakxmc14	4	5	text	text	NN
cord-293304-kakxmc14	4	6	]	]	-RRB-
cord-293304-kakxmc14	4	7	Corona	Corona	NNP
cord-293304-kakxmc14	4	8	virus	virus	NN
cord-293304-kakxmc14	4	9	disease	disease	NN
cord-293304-kakxmc14	4	10	(	(	-LRB-
cord-293304-kakxmc14	4	11	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	4	12	)	)	-RRB-
cord-293304-kakxmc14	4	13	is	be	VBZ
cord-293304-kakxmc14	4	14	a	a	DT
cord-293304-kakxmc14	4	15	dangerous	dangerous	JJ
cord-293304-kakxmc14	4	16	disease	disease	NN
cord-293304-kakxmc14	4	17	rapidly	rapidly	RB
cord-293304-kakxmc14	4	18	spreading	spread	VBG
cord-293304-kakxmc14	4	19	all	all	RB
cord-293304-kakxmc14	4	20	over	over	IN
cord-293304-kakxmc14	4	21	the	the	DT
cord-293304-kakxmc14	4	22	world	world	NN
cord-293304-kakxmc14	4	23	today	today	NN
cord-293304-kakxmc14	4	24	.	.	.
cord-293304-kakxmc14	5	1	Currently	currently	RB
cord-293304-kakxmc14	5	2	there	there	EX
cord-293304-kakxmc14	5	3	are	be	VBP
cord-293304-kakxmc14	5	4	no	no	DT
cord-293304-kakxmc14	5	5	treatment	treatment	NN
cord-293304-kakxmc14	5	6	options	option	NNS
cord-293304-kakxmc14	5	7	for	for	IN
cord-293304-kakxmc14	5	8	it	-PRON-	PRP
cord-293304-kakxmc14	5	9	.	.	.
cord-293304-kakxmc14	6	1	Drug	drug	NN
cord-293304-kakxmc14	6	2	repurposing	repurposing	NN
cord-293304-kakxmc14	6	3	studies	study	NNS
cord-293304-kakxmc14	6	4	explored	explore	VBD
cord-293304-kakxmc14	6	5	the	the	DT
cord-293304-kakxmc14	6	6	potency	potency	NN
cord-293304-kakxmc14	6	7	of	of	IN
cord-293304-kakxmc14	6	8	antimalarial	antimalarial	JJ
cord-293304-kakxmc14	6	9	drugs	drug	NNS
cord-293304-kakxmc14	6	10	,	,	,
cord-293304-kakxmc14	6	11	chloroquine	chloroquine	NN
cord-293304-kakxmc14	6	12	and	and	CC
cord-293304-kakxmc14	6	13	hydroxychloroquine	hydroxychloroquine	NN
cord-293304-kakxmc14	6	14	,	,	,
cord-293304-kakxmc14	6	15	against	against	IN
cord-293304-kakxmc14	6	16	SARS	SARS	NNP
cord-293304-kakxmc14	6	17	-	-	HYPH
cord-293304-kakxmc14	6	18	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	6	19	virus	virus	NN
cord-293304-kakxmc14	6	20	.	.	.
cord-293304-kakxmc14	7	1	These	these	DT
cord-293304-kakxmc14	7	2	drugs	drug	NNS
cord-293304-kakxmc14	7	3	can	can	MD
cord-293304-kakxmc14	7	4	inhibit	inhibit	VB
cord-293304-kakxmc14	7	5	the	the	DT
cord-293304-kakxmc14	7	6	viral	viral	JJ
cord-293304-kakxmc14	7	7	protease	protease	NN
cord-293304-kakxmc14	7	8	,	,	,
cord-293304-kakxmc14	7	9	called	call	VBN
cord-293304-kakxmc14	7	10	chymotrypsin	chymotrypsin	NNP
cord-293304-kakxmc14	7	11	-	-	HYPH
cord-293304-kakxmc14	7	12	like	like	JJ
cord-293304-kakxmc14	7	13	cysteine	cysteine	NN
cord-293304-kakxmc14	7	14	protease	protease	NN
cord-293304-kakxmc14	7	15	,	,	,
cord-293304-kakxmc14	7	16	also	also	RB
cord-293304-kakxmc14	7	17	known	know	VBN
cord-293304-kakxmc14	7	18	as	as	IN
cord-293304-kakxmc14	7	19	Main	main	JJ
cord-293304-kakxmc14	7	20	protease	protease	NN
cord-293304-kakxmc14	7	21	(	(	-LRB-
cord-293304-kakxmc14	7	22	3CL(pro	3cl(pro	CD
cord-293304-kakxmc14	7	23	)	)	-RRB-
cord-293304-kakxmc14	7	24	)	)	-RRB-
cord-293304-kakxmc14	7	25	;	;	:
cord-293304-kakxmc14	7	26	hence	hence	RB
cord-293304-kakxmc14	7	27	,	,	,
cord-293304-kakxmc14	7	28	we	-PRON-	PRP
cord-293304-kakxmc14	7	29	studied	study	VBD
cord-293304-kakxmc14	7	30	the	the	DT
cord-293304-kakxmc14	7	31	binding	bind	VBG
cord-293304-kakxmc14	7	32	efficiencies	efficiency	NNS
cord-293304-kakxmc14	7	33	of	of	IN
cord-293304-kakxmc14	7	34	4-aminoquinoline	4-aminoquinoline	CD
cord-293304-kakxmc14	7	35	and	and	CC
cord-293304-kakxmc14	7	36	8-aminoquinoline	8-aminoquinoline	CD
cord-293304-kakxmc14	7	37	analogs	analog	NNS
cord-293304-kakxmc14	7	38	of	of	IN
cord-293304-kakxmc14	7	39	chloroquine	chloroquine	NN
cord-293304-kakxmc14	7	40	.	.	.
cord-293304-kakxmc14	8	1	Six	six	CD
cord-293304-kakxmc14	8	2	compounds	compound	NNS
cord-293304-kakxmc14	8	3	furnished	furnish	VBN
cord-293304-kakxmc14	8	4	better	well	RBR
cord-293304-kakxmc14	8	5	binding	bind	VBG
cord-293304-kakxmc14	8	6	energies	energy	NNS
cord-293304-kakxmc14	8	7	than	than	IN
cord-293304-kakxmc14	8	8	chloroquine	chloroquine	NN
cord-293304-kakxmc14	8	9	and	and	CC
cord-293304-kakxmc14	8	10	hydroxychloroquine	hydroxychloroquine	NN
cord-293304-kakxmc14	8	11	.	.	.
cord-293304-kakxmc14	9	1	The	the	DT
cord-293304-kakxmc14	9	2	interactions	interaction	NNS
cord-293304-kakxmc14	9	3	with	with	IN
cord-293304-kakxmc14	9	4	the	the	DT
cord-293304-kakxmc14	9	5	active	active	JJ
cord-293304-kakxmc14	9	6	site	site	NN
cord-293304-kakxmc14	9	7	residues	residue	NNS
cord-293304-kakxmc14	9	8	especially	especially	RB
cord-293304-kakxmc14	9	9	with	with	IN
cord-293304-kakxmc14	9	10	Cys145	cys145	ADD
cord-293304-kakxmc14	9	11	and	and	CC
cord-293304-kakxmc14	9	12	His41	His41	NNP
cord-293304-kakxmc14	9	13	,	,	,
cord-293304-kakxmc14	9	14	which	which	WDT
cord-293304-kakxmc14	9	15	are	be	VBP
cord-293304-kakxmc14	9	16	involved	involve	VBN
cord-293304-kakxmc14	9	17	in	in	IN
cord-293304-kakxmc14	9	18	catalytic	catalytic	JJ
cord-293304-kakxmc14	9	19	diad	diad	VBN
cord-293304-kakxmc14	9	20	for	for	IN
cord-293304-kakxmc14	9	21	proteolysis	proteolysis	NN
cord-293304-kakxmc14	9	22	,	,	,
cord-293304-kakxmc14	9	23	make	make	VB
cord-293304-kakxmc14	9	24	these	these	DT
cord-293304-kakxmc14	9	25	compounds	compound	NNS
cord-293304-kakxmc14	9	26	potent	potent	JJ
cord-293304-kakxmc14	9	27	main	main	JJ
cord-293304-kakxmc14	9	28	protease	protease	NN
cord-293304-kakxmc14	9	29	inhibitors	inhibitor	NNS
cord-293304-kakxmc14	9	30	.	.	.
cord-293304-kakxmc14	10	1	A	a	DT
cord-293304-kakxmc14	10	2	regression	regression	NN
cord-293304-kakxmc14	10	3	model	model	NN
cord-293304-kakxmc14	10	4	correlating	correlate	VBG
cord-293304-kakxmc14	10	5	binding	bind	VBG
cord-293304-kakxmc14	10	6	energy	energy	NN
cord-293304-kakxmc14	10	7	and	and	CC
cord-293304-kakxmc14	10	8	the	the	DT
cord-293304-kakxmc14	10	9	molecular	molecular	JJ
cord-293304-kakxmc14	10	10	descriptors	descriptor	NNS
cord-293304-kakxmc14	10	11	for	for	IN
cord-293304-kakxmc14	10	12	chloroquine	chloroquine	NN
cord-293304-kakxmc14	10	13	analogs	analog	NNS
cord-293304-kakxmc14	10	14	was	be	VBD
cord-293304-kakxmc14	10	15	generated	generate	VBN
cord-293304-kakxmc14	10	16	with	with	IN
cord-293304-kakxmc14	10	17	R(2	R(2	NNP
cord-293304-kakxmc14	10	18	)	)	-RRB-
cord-293304-kakxmc14	10	19	=	=	NFP
cord-293304-kakxmc14	11	1	0.9039	0.9039	CD
cord-293304-kakxmc14	11	2	and	and	CC
cord-293304-kakxmc14	11	3	Q(2	Q(2	NNP
cord-293304-kakxmc14	11	4	)	)	-RRB-
cord-293304-kakxmc14	11	5	=	=	SYM
cord-293304-kakxmc14	11	6	0.8848	0.8848	CD
cord-293304-kakxmc14	11	7	.	.	.
cord-293304-kakxmc14	12	1	This	this	DT
cord-293304-kakxmc14	12	2	model	model	NN
cord-293304-kakxmc14	12	3	was	be	VBD
cord-293304-kakxmc14	12	4	used	use	VBN
cord-293304-kakxmc14	12	5	to	to	TO
cord-293304-kakxmc14	12	6	screen	screen	VB
cord-293304-kakxmc14	12	7	new	new	JJ
cord-293304-kakxmc14	12	8	analogs	analog	NNS
cord-293304-kakxmc14	12	9	of	of	IN
cord-293304-kakxmc14	12	10	primaquine	primaquine	NN
cord-293304-kakxmc14	12	11	and	and	CC
cord-293304-kakxmc14	12	12	molecules	molecule	NNS
cord-293304-kakxmc14	12	13	from	from	IN
cord-293304-kakxmc14	12	14	the	the	DT
cord-293304-kakxmc14	12	15	Asinex	Asinex	NNP
cord-293304-kakxmc14	12	16	compound	compound	NN
cord-293304-kakxmc14	12	17	library	library	NN
cord-293304-kakxmc14	12	18	.	.	.
cord-293304-kakxmc14	13	1	The	the	DT
cord-293304-kakxmc14	13	2	docking	docking	NN
cord-293304-kakxmc14	13	3	and	and	CC
cord-293304-kakxmc14	13	4	regression	regression	NN
cord-293304-kakxmc14	13	5	analysis	analysis	NN
cord-293304-kakxmc14	13	6	showed	show	VBD
cord-293304-kakxmc14	13	7	these	these	DT
cord-293304-kakxmc14	13	8	analogs	analog	NNS
cord-293304-kakxmc14	13	9	to	to	TO
cord-293304-kakxmc14	13	10	be	be	VB
cord-293304-kakxmc14	13	11	more	more	RBR
cord-293304-kakxmc14	13	12	potent	potent	JJ
cord-293304-kakxmc14	13	13	inhibitors	inhibitor	NNS
cord-293304-kakxmc14	13	14	of	of	IN
cord-293304-kakxmc14	13	15	3CL(pro	3cl(pro	CD
cord-293304-kakxmc14	13	16	)	)	-RRB-
cord-293304-kakxmc14	13	17	than	than	IN
cord-293304-kakxmc14	13	18	hydroxychloroquine	hydroxychloroquine	NNP
cord-293304-kakxmc14	13	19	and	and	CC
cord-293304-kakxmc14	13	20	primaquine	primaquine	NNP
cord-293304-kakxmc14	13	21	.	.	.
cord-293304-kakxmc14	14	1	The	the	DT
cord-293304-kakxmc14	14	2	molecular	molecular	JJ
cord-293304-kakxmc14	14	3	dynamic	dynamic	JJ
cord-293304-kakxmc14	14	4	simulations	simulation	NNS
cord-293304-kakxmc14	14	5	of	of	IN
cord-293304-kakxmc14	14	6	the	the	DT
cord-293304-kakxmc14	14	7	hits	hit	NNS
cord-293304-kakxmc14	14	8	were	be	VBD
cord-293304-kakxmc14	14	9	carried	carry	VBN
cord-293304-kakxmc14	14	10	out	out	RP
cord-293304-kakxmc14	14	11	to	to	TO
cord-293304-kakxmc14	14	12	determine	determine	VB
cord-293304-kakxmc14	14	13	the	the	DT
cord-293304-kakxmc14	14	14	binding	bind	VBG
cord-293304-kakxmc14	14	15	stabilities	stability	NNS
cord-293304-kakxmc14	14	16	.	.	.
cord-293304-kakxmc14	15	1	Finally	finally	RB
cord-293304-kakxmc14	15	2	,	,	,
cord-293304-kakxmc14	15	3	we	-PRON-	PRP
cord-293304-kakxmc14	15	4	propose	propose	VBP
cord-293304-kakxmc14	15	5	four	four	CD
cord-293304-kakxmc14	15	6	compounds	compound	NNS
cord-293304-kakxmc14	15	7	that	that	WDT
cord-293304-kakxmc14	15	8	show	show	VBP
cord-293304-kakxmc14	15	9	drug	drug	NN
cord-293304-kakxmc14	15	10	likeness	likeness	NN
cord-293304-kakxmc14	15	11	toward	toward	IN
cord-293304-kakxmc14	15	12	SARS	SARS	NNP
cord-293304-kakxmc14	15	13	-	-	:
cord-293304-kakxmc14	15	14	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	15	15	that	that	WDT
cord-293304-kakxmc14	15	16	can	can	MD
cord-293304-kakxmc14	15	17	be	be	VB
cord-293304-kakxmc14	15	18	further	further	RB
cord-293304-kakxmc14	15	19	validated	validate	VBN
cord-293304-kakxmc14	15	20	through	through	RP
cord-293304-kakxmc14	15	21	in	in	IN
cord-293304-kakxmc14	15	22	vitro	vitro	FW
cord-293304-kakxmc14	15	23	and	and	CC
cord-293304-kakxmc14	15	24	in	in	IN
cord-293304-kakxmc14	15	25	vivo	vivo	NNP
cord-293304-kakxmc14	15	26	studies	study	NNS
cord-293304-kakxmc14	15	27	.	.	.
cord-293304-kakxmc14	16	1	In	in	IN
cord-293304-kakxmc14	16	2	December	December	NNP
cord-293304-kakxmc14	16	3	2019	2019	CD
cord-293304-kakxmc14	16	4	,	,	,
cord-293304-kakxmc14	16	5	patients	patient	NNS
cord-293304-kakxmc14	16	6	were	be	VBD
cord-293304-kakxmc14	16	7	admitted	admit	VBN
cord-293304-kakxmc14	16	8	in	in	IN
cord-293304-kakxmc14	16	9	hospitals	hospital	NNS
cord-293304-kakxmc14	16	10	in	in	IN
cord-293304-kakxmc14	16	11	Wuhan	Wuhan	NNP
cord-293304-kakxmc14	16	12	,	,	,
cord-293304-kakxmc14	16	13	China	China	NNP
cord-293304-kakxmc14	16	14	due	due	IN
cord-293304-kakxmc14	16	15	to	to	IN
cord-293304-kakxmc14	16	16	pneumonia	pneumonia	NN
cord-293304-kakxmc14	16	17	with	with	IN
cord-293304-kakxmc14	16	18	fever	fever	NN
cord-293304-kakxmc14	16	19	and	and	CC
cord-293304-kakxmc14	16	20	other	other	JJ
cord-293304-kakxmc14	16	21	symptoms	symptom	NNS
cord-293304-kakxmc14	16	22	.	.	.
cord-293304-kakxmc14	17	1	1	1	CD
cord-293304-kakxmc14	17	2	,	,	,
cord-293304-kakxmc14	17	3	2	2	CD
cord-293304-kakxmc14	17	4	In	in	IN
cord-293304-kakxmc14	17	5	January	January	NNP
cord-293304-kakxmc14	17	6	2020	2020	CD
cord-293304-kakxmc14	17	7	,	,	,
cord-293304-kakxmc14	17	8	it	-PRON-	PRP
cord-293304-kakxmc14	17	9	was	be	VBD
cord-293304-kakxmc14	17	10	discovered	discover	VBN
cord-293304-kakxmc14	17	11	that	that	IN
cord-293304-kakxmc14	17	12	a	a	DT
cord-293304-kakxmc14	17	13	novel	novel	JJ
cord-293304-kakxmc14	17	14	coronavirus	coronavirus	NN
cord-293304-kakxmc14	17	15	,	,	,
cord-293304-kakxmc14	17	16	which	which	WDT
cord-293304-kakxmc14	17	17	is	be	VBZ
cord-293304-kakxmc14	17	18	similar	similar	JJ
cord-293304-kakxmc14	17	19	to	to	IN
cord-293304-kakxmc14	17	20	SARS	SARS	NNP
cord-293304-kakxmc14	17	21	-	-	HYPH
cord-293304-kakxmc14	17	22	CoV	CoV	NNP
cord-293304-kakxmc14	17	23	and	and	CC
cord-293304-kakxmc14	17	24	MERS	MERS	NNP
cord-293304-kakxmc14	17	25	-	-	HYPH
cord-293304-kakxmc14	17	26	CoV	cov	NN
cord-293304-kakxmc14	17	27	genomes	genome	NNS
cord-293304-kakxmc14	17	28	,	,	,
cord-293304-kakxmc14	17	29	is	be	VBZ
cord-293304-kakxmc14	17	30	responsible	responsible	JJ
cord-293304-kakxmc14	17	31	for	for	IN
cord-293304-kakxmc14	17	32	this	this	DT
cord-293304-kakxmc14	17	33	disease	disease	NN
cord-293304-kakxmc14	17	34	.	.	.
cord-293304-kakxmc14	18	1	2	2	LS
cord-293304-kakxmc14	19	1	This	this	DT
cord-293304-kakxmc14	19	2	virus	virus	NN
cord-293304-kakxmc14	19	3	is	be	VBZ
cord-293304-kakxmc14	19	4	named	name	VBN
cord-293304-kakxmc14	19	5	as	as	IN
cord-293304-kakxmc14	19	6	Severe	severe	JJ
cord-293304-kakxmc14	19	7	Acute	acute	JJ
cord-293304-kakxmc14	19	8	Respiratory	Respiratory	NNP
cord-293304-kakxmc14	19	9	Syndrome	Syndrome	NNP
cord-293304-kakxmc14	19	10	Corona	Corona	NNP
cord-293304-kakxmc14	19	11	Virus-2	Virus-2	NNP
cord-293304-kakxmc14	19	12	(	(	-LRB-
cord-293304-kakxmc14	19	13	SARS	SARS	NNP
cord-293304-kakxmc14	19	14	-	-	HYPH
cord-293304-kakxmc14	19	15	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	19	16	)	)	-RRB-
cord-293304-kakxmc14	19	17	and	and	CC
cord-293304-kakxmc14	19	18	the	the	DT
cord-293304-kakxmc14	19	19	disease	disease	NN
cord-293304-kakxmc14	19	20	is	be	VBZ
cord-293304-kakxmc14	19	21	called	call	VBN
cord-293304-kakxmc14	19	22	Corona	Corona	NNP
cord-293304-kakxmc14	19	23	Virus	Virus	NNP
cord-293304-kakxmc14	19	24	Disease-2019	Disease-2019	NNP
cord-293304-kakxmc14	19	25	.	.	.
cord-293304-kakxmc14	20	1	3	3	CD
cord-293304-kakxmc14	20	2	,	,	,
cord-293304-kakxmc14	20	3	4	4	CD
cord-293304-kakxmc14	21	1	It	-PRON-	PRP
cord-293304-kakxmc14	21	2	was	be	VBD
cord-293304-kakxmc14	21	3	declared	declare	VBN
cord-293304-kakxmc14	21	4	as	as	IN
cord-293304-kakxmc14	21	5	pandemic	pandemic	NN
cord-293304-kakxmc14	21	6	on	on	IN
cord-293304-kakxmc14	21	7	March	March	NNP
cord-293304-kakxmc14	21	8	11	11	CD
cord-293304-kakxmc14	21	9	by	by	IN
cord-293304-kakxmc14	21	10	the	the	DT
cord-293304-kakxmc14	21	11	World	World	NNP
cord-293304-kakxmc14	21	12	Health	Health	NNP
cord-293304-kakxmc14	21	13	Organization	Organization	NNP
cord-293304-kakxmc14	21	14	(	(	-LRB-
cord-293304-kakxmc14	21	15	WHO	who	WP
cord-293304-kakxmc14	21	16	)	)	-RRB-
cord-293304-kakxmc14	21	17	.	.	.
cord-293304-kakxmc14	22	1	5	5	LS
cord-293304-kakxmc14	23	1	As	as	IN
cord-293304-kakxmc14	23	2	of	of	IN
cord-293304-kakxmc14	23	3	September	September	NNP
cord-293304-kakxmc14	23	4	1	1	CD
cord-293304-kakxmc14	23	5	,	,	,
cord-293304-kakxmc14	23	6	2020	2020	CD
cord-293304-kakxmc14	23	7	,	,	,
cord-293304-kakxmc14	23	8	there	there	EX
cord-293304-kakxmc14	23	9	are	be	VBP
cord-293304-kakxmc14	23	10	25,327,098	25,327,098	CD
cord-293304-kakxmc14	23	11	confirmed	confirm	VBN
cord-293304-kakxmc14	23	12	cases	case	NNS
cord-293304-kakxmc14	23	13	with	with	IN
cord-293304-kakxmc14	23	14	848,255	848,255	CD
cord-293304-kakxmc14	23	15	deaths	death	NNS
cord-293304-kakxmc14	23	16	worldwide	worldwide	RB
cord-293304-kakxmc14	23	17	according	accord	VBG
cord-293304-kakxmc14	23	18	to	to	IN
cord-293304-kakxmc14	23	19	WHO	who	WP
cord-293304-kakxmc14	23	20	reports	report	VBZ
cord-293304-kakxmc14	23	21	.	.	.
cord-293304-kakxmc14	24	1	6	6	CD
cord-293304-kakxmc14	24	2	Coronavirus	Coronavirus	NNP
cord-293304-kakxmc14	24	3	is	be	VBZ
cord-293304-kakxmc14	24	4	a	a	DT
cord-293304-kakxmc14	24	5	single	single	RB
cord-293304-kakxmc14	24	6	-	-	HYPH
cord-293304-kakxmc14	24	7	stranded	strand	VBN
cord-293304-kakxmc14	24	8	positive	positive	JJ
cord-293304-kakxmc14	24	9	sense	sense	NN
cord-293304-kakxmc14	24	10	RNA	RNA	NNP
cord-293304-kakxmc14	24	11	with	with	IN
cord-293304-kakxmc14	24	12	a	a	DT
cord-293304-kakxmc14	24	13	membrane	membrane	NN
cord-293304-kakxmc14	24	14	envelope	envelope	NN
cord-293304-kakxmc14	24	15	composed	compose	VBN
cord-293304-kakxmc14	24	16	of	of	IN
cord-293304-kakxmc14	24	17	four	four	CD
cord-293304-kakxmc14	24	18	types	type	NNS
cord-293304-kakxmc14	24	19	of	of	IN
cord-293304-kakxmc14	24	20	viruses	virus	NNS
cord-293304-kakxmc14	24	21	:	:	:
cord-293304-kakxmc14	24	22	α	α	NNP
cord-293304-kakxmc14	24	23	,	,	,
cord-293304-kakxmc14	24	24	β	β	NN
cord-293304-kakxmc14	24	25	,	,	,
cord-293304-kakxmc14	24	26	γ	γ	NNP
cord-293304-kakxmc14	24	27	,	,	,
cord-293304-kakxmc14	24	28	and	and	CC
cord-293304-kakxmc14	24	29	δ	δ	NN
cord-293304-kakxmc14	24	30	coronaviruses	coronaviruse	NNS
cord-293304-kakxmc14	24	31	.	.	.
cord-293304-kakxmc14	25	1	SARS	SARS	NNP
cord-293304-kakxmc14	25	2	-	-	HYPH
cord-293304-kakxmc14	25	3	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	25	4	belongs	belong	VBZ
cord-293304-kakxmc14	25	5	to	to	IN
cord-293304-kakxmc14	25	6	β	β	NN
cord-293304-kakxmc14	25	7	-	-	HYPH
cord-293304-kakxmc14	25	8	coronavirus	coronavirus	NN
cord-293304-kakxmc14	25	9	family	family	NN
cord-293304-kakxmc14	25	10	.	.	.
cord-293304-kakxmc14	26	1	5	5	CD
cord-293304-kakxmc14	26	2	,	,	,
cord-293304-kakxmc14	26	3	7	7	CD
cord-293304-kakxmc14	27	1	Its	-PRON-	PRP$
cord-293304-kakxmc14	27	2	genome	genome	NN
cord-293304-kakxmc14	27	3	encodes	encode	VBZ
cord-293304-kakxmc14	27	4	for	for	IN
cord-293304-kakxmc14	27	5	structural	structural	JJ
cord-293304-kakxmc14	27	6	proteins	protein	NNS
cord-293304-kakxmc14	27	7	mainly	mainly	RB
cord-293304-kakxmc14	27	8	spike	spike	VBP
cord-293304-kakxmc14	27	9	glycoprotein	glycoprotein	NN
cord-293304-kakxmc14	27	10	(	(	-LRB-
cord-293304-kakxmc14	27	11	S	S	NNP
cord-293304-kakxmc14	27	12	)	)	-RRB-
cord-293304-kakxmc14	27	13	,	,	,
cord-293304-kakxmc14	27	14	envelope	envelope	NN
cord-293304-kakxmc14	27	15	glycoprotein	glycoprotein	NN
cord-293304-kakxmc14	27	16	(	(	-LRB-
cord-293304-kakxmc14	27	17	E	E	NNP
cord-293304-kakxmc14	27	18	)	)	-RRB-
cord-293304-kakxmc14	27	19	,	,	,
cord-293304-kakxmc14	27	20	membrane	membrane	NN
cord-293304-kakxmc14	27	21	glycoprotein	glycoprotein	NN
cord-293304-kakxmc14	27	22	(	(	-LRB-
cord-293304-kakxmc14	27	23	M	M	NNP
cord-293304-kakxmc14	27	24	)	)	-RRB-
cord-293304-kakxmc14	27	25	,	,	,
cord-293304-kakxmc14	27	26	nucleocapsid	nucleocapsid	NNP
cord-293304-kakxmc14	27	27	protein	protein	NNP
cord-293304-kakxmc14	27	28	(	(	-LRB-
cord-293304-kakxmc14	27	29	N	N	NNP
cord-293304-kakxmc14	27	30	)	)	-RRB-
cord-293304-kakxmc14	27	31	,	,	,
cord-293304-kakxmc14	27	32	and	and	CC
cord-293304-kakxmc14	27	33	nonstructural	nonstructural	JJ
cord-293304-kakxmc14	27	34	proteins	protein	NNS
cord-293304-kakxmc14	27	35	consisting	consist	VBG
cord-293304-kakxmc14	27	36	of	of	IN
cord-293304-kakxmc14	27	37	chymotrypsin	chymotrypsin	JJ
cord-293304-kakxmc14	27	38	-	-	HYPH
cord-293304-kakxmc14	27	39	like	like	JJ
cord-293304-kakxmc14	27	40	cysteine	cysteine	NN
cord-293304-kakxmc14	27	41	protease	protease	NN
cord-293304-kakxmc14	27	42	also	also	RB
cord-293304-kakxmc14	27	43	known	know	VBN
cord-293304-kakxmc14	27	44	as	as	IN
cord-293304-kakxmc14	27	45	Main	main	JJ
cord-293304-kakxmc14	27	46	protease	protease	NN
cord-293304-kakxmc14	27	47	(	(	-LRB-
cord-293304-kakxmc14	27	48	3CL	3CL	NNP
cord-293304-kakxmc14	27	49	pro	pro	JJ
cord-293304-kakxmc14	27	50	)	)	-RRB-
cord-293304-kakxmc14	27	51	and	and	CC
cord-293304-kakxmc14	27	52	papain	papain	NN
cord-293304-kakxmc14	27	53	-	-	HYPH
cord-293304-kakxmc14	27	54	like	like	JJ
cord-293304-kakxmc14	27	55	protease	protease	NN
cord-293304-kakxmc14	27	56	(	(	-LRB-
cord-293304-kakxmc14	27	57	PL	pl	NN
cord-293304-kakxmc14	27	58	pro	pro	FW
cord-293304-kakxmc14	27	59	)	)	-RRB-
cord-293304-kakxmc14	27	60	.	.	.
cord-293304-kakxmc14	28	1	1	1	CD
cord-293304-kakxmc14	28	2	,	,	,
cord-293304-kakxmc14	28	3	8	8	CD
cord-293304-kakxmc14	28	4	,	,	,
cord-293304-kakxmc14	28	5	9	9	CD
cord-293304-kakxmc14	29	1	The	the	DT
cord-293304-kakxmc14	29	2	viral	viral	JJ
cord-293304-kakxmc14	29	3	RNA	RNA	NNP
cord-293304-kakxmc14	29	4	is	be	VBZ
cord-293304-kakxmc14	29	5	released	release	VBN
cord-293304-kakxmc14	29	6	to	to	IN
cord-293304-kakxmc14	29	7	the	the	DT
cord-293304-kakxmc14	29	8	host	host	NN
cord-293304-kakxmc14	29	9	cell	cell	NN
cord-293304-kakxmc14	29	10	,	,	,
cord-293304-kakxmc14	29	11	which	which	WDT
cord-293304-kakxmc14	29	12	is	be	VBZ
cord-293304-kakxmc14	29	13	then	then	RB
cord-293304-kakxmc14	29	14	translated	translate	VBN
cord-293304-kakxmc14	29	15	to	to	IN
cord-293304-kakxmc14	29	16	polyproteins	polyprotein	NNS
cord-293304-kakxmc14	29	17	inside	inside	IN
cord-293304-kakxmc14	29	18	the	the	DT
cord-293304-kakxmc14	29	19	cell	cell	NN
cord-293304-kakxmc14	29	20	.	.	.
cord-293304-kakxmc14	30	1	These	these	DT
cord-293304-kakxmc14	30	2	viral	viral	JJ
cord-293304-kakxmc14	30	3	polyproteins	polyprotein	NNS
cord-293304-kakxmc14	30	4	are	be	VBP
cord-293304-kakxmc14	30	5	cleaved	cleave	VBN
cord-293304-kakxmc14	30	6	to	to	IN
cord-293304-kakxmc14	30	7	functional	functional	JJ
cord-293304-kakxmc14	30	8	proteins	protein	NNS
cord-293304-kakxmc14	30	9	by	by	IN
cord-293304-kakxmc14	30	10	proteolysis	proteolysis	NN
cord-293304-kakxmc14	30	11	,	,	,
cord-293304-kakxmc14	30	12	which	which	WDT
cord-293304-kakxmc14	30	13	is	be	VBZ
cord-293304-kakxmc14	30	14	catalyzed	catalyze	VBN
cord-293304-kakxmc14	30	15	by	by	IN
cord-293304-kakxmc14	30	16	3CL	3cl	CD
cord-293304-kakxmc14	30	17	pro	pro	JJ
cord-293304-kakxmc14	30	18	and	and	CC
cord-293304-kakxmc14	30	19	PL	PL	NNP
cord-293304-kakxmc14	30	20	pro	pro	NN
cord-293304-kakxmc14	30	21	1,8,9	1,8,9	CD
cord-293304-kakxmc14	30	22	.	.	.
cord-293304-kakxmc14	31	1	Since	since	IN
cord-293304-kakxmc14	31	2	the	the	DT
cord-293304-kakxmc14	31	3	main	main	JJ
cord-293304-kakxmc14	31	4	protease	protease	NN
cord-293304-kakxmc14	31	5	or	or	CC
cord-293304-kakxmc14	31	6	3CL	3cl	NN
cord-293304-kakxmc14	31	7	pro	pro	JJ
cord-293304-kakxmc14	31	8	cleaves	cleave	VBZ
cord-293304-kakxmc14	31	9	at	at	IN
cord-293304-kakxmc14	31	10	11	11	CD
cord-293304-kakxmc14	31	11	sites	site	NNS
cord-293304-kakxmc14	31	12	of	of	IN
cord-293304-kakxmc14	31	13	the	the	DT
cord-293304-kakxmc14	31	14	polyprotein	polyprotein	NN
cord-293304-kakxmc14	31	15	to	to	TO
cord-293304-kakxmc14	31	16	produce	produce	VB
cord-293304-kakxmc14	31	17	smaller	small	JJR
cord-293304-kakxmc14	31	18	proteins	protein	NNS
cord-293304-kakxmc14	31	19	for	for	IN
cord-293304-kakxmc14	31	20	viral	viral	JJ
cord-293304-kakxmc14	31	21	replication	replication	NN
cord-293304-kakxmc14	31	22	and	and	CC
cord-293304-kakxmc14	31	23	because	because	IN
cord-293304-kakxmc14	31	24	of	of	IN
cord-293304-kakxmc14	31	25	its	-PRON-	PRP$
cord-293304-kakxmc14	31	26	nonsimilarity	nonsimilarity	NN
cord-293304-kakxmc14	31	27	with	with	IN
cord-293304-kakxmc14	31	28	human	human	JJ
cord-293304-kakxmc14	31	29	proteins	protein	NNS
cord-293304-kakxmc14	31	30	,	,	,
cord-293304-kakxmc14	31	31	3CL	3CL	NNP
cord-293304-kakxmc14	31	32	pro	pro	NNP
cord-293304-kakxmc14	31	33	is	be	VBZ
cord-293304-kakxmc14	31	34	a	a	DT
cord-293304-kakxmc14	31	35	potential	potential	JJ
cord-293304-kakxmc14	31	36	target	target	NN
cord-293304-kakxmc14	31	37	in	in	IN
cord-293304-kakxmc14	31	38	anti	anti	JJ
cord-293304-kakxmc14	31	39	-	-	JJ
cord-293304-kakxmc14	31	40	COVID-19	covid-19	JJ
cord-293304-kakxmc14	31	41	drug	drug	NN
cord-293304-kakxmc14	31	42	design	design	NN
cord-293304-kakxmc14	31	43	.	.	.
cord-293304-kakxmc14	32	1	8	8	CD
cord-293304-kakxmc14	32	2	,	,	,
cord-293304-kakxmc14	32	3	10	10	CD
cord-293304-kakxmc14	33	1	The	the	DT
cord-293304-kakxmc14	33	2	main	main	JJ
cord-293304-kakxmc14	33	3	protease	protease	NN
cord-293304-kakxmc14	33	4	of	of	IN
cord-293304-kakxmc14	33	5	SARS	SARS	NNP
cord-293304-kakxmc14	33	6	-	-	HYPH
cord-293304-kakxmc14	33	7	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	33	8	has	have	VBZ
cord-293304-kakxmc14	33	9	a	a	DT
cord-293304-kakxmc14	33	10	Cys	Cys	NNP
cord-293304-kakxmc14	33	11	-	-	HYPH
cord-293304-kakxmc14	33	12	His	-PRON-	PRP$
cord-293304-kakxmc14	33	13	catalytic	catalytic	JJ
cord-293304-kakxmc14	33	14	diad	diad	NNS
cord-293304-kakxmc14	33	15	involving	involve	VBG
cord-293304-kakxmc14	33	16	Cys145	cys145	CD
cord-293304-kakxmc14	33	17	and	and	CC
cord-293304-kakxmc14	33	18	His41	His41	NNP
cord-293304-kakxmc14	33	19	and	and	CC
cord-293304-kakxmc14	33	20	has	have	VBZ
cord-293304-kakxmc14	33	21	four	four	CD
cord-293304-kakxmc14	33	22	conserved	conserve	VBN
cord-293304-kakxmc14	33	23	binding	bind	VBG
cord-293304-kakxmc14	33	24	subsites	subsite	NNS
cord-293304-kakxmc14	33	25	S1	s1	NN
cord-293304-kakxmc14	33	26	,	,	,
cord-293304-kakxmc14	33	27	S2	S2	NNP
cord-293304-kakxmc14	33	28	,	,	,
cord-293304-kakxmc14	33	29	S4	S4	NNP
cord-293304-kakxmc14	33	30	,	,	,
cord-293304-kakxmc14	33	31	and	and	CC
cord-293304-kakxmc14	33	32	S1′.	S1′.	VBZ
cord-293304-kakxmc14	33	33	Main	main	JJ
cord-293304-kakxmc14	33	34	chains	chain	NNS
cord-293304-kakxmc14	33	35	of	of	IN
cord-293304-kakxmc14	33	36	Cys145	cys145	CD
cord-293304-kakxmc14	33	37	,	,	,
cord-293304-kakxmc14	33	38	Phe140	phe140	CD
cord-293304-kakxmc14	33	39	,	,	,
cord-293304-kakxmc14	33	40	and	and	CC
cord-293304-kakxmc14	33	41	Leu141	leu141	CD
cord-293304-kakxmc14	33	42	and	and	CC
cord-293304-kakxmc14	33	43	side	side	NN
cord-293304-kakxmc14	33	44	chains	chain	NNS
cord-293304-kakxmc14	33	45	of	of	IN
cord-293304-kakxmc14	33	46	Asn142	asn142	CD
cord-293304-kakxmc14	33	47	,	,	,
cord-293304-kakxmc14	33	48	Glu166	glu166	JJ
cord-293304-kakxmc14	33	49	,	,	,
cord-293304-kakxmc14	33	50	His163	his163	CD
cord-293304-kakxmc14	33	51	,	,	,
cord-293304-kakxmc14	33	52	and	and	CC
cord-293304-kakxmc14	33	53	His172	his172	DT
cord-293304-kakxmc14	33	54	residues	residue	NNS
cord-293304-kakxmc14	33	55	are	be	VBP
cord-293304-kakxmc14	33	56	present	present	JJ
cord-293304-kakxmc14	33	57	in	in	IN
cord-293304-kakxmc14	33	58	the	the	DT
cord-293304-kakxmc14	33	59	S1	s1	NN
cord-293304-kakxmc14	33	60	subsite	subsite	NN
cord-293304-kakxmc14	33	61	.	.	.
cord-293304-kakxmc14	34	1	The	the	DT
cord-293304-kakxmc14	34	2	side	side	NN
cord-293304-kakxmc14	34	3	chains	chain	NNS
cord-293304-kakxmc14	34	4	of	of	IN
cord-293304-kakxmc14	34	5	His41	His41	NNP
cord-293304-kakxmc14	34	6	,	,	,
cord-293304-kakxmc14	34	7	Met49	Met49	NNP
cord-293304-kakxmc14	34	8	,	,	,
cord-293304-kakxmc14	34	9	Tyr54	Tyr54	NNP
cord-293304-kakxmc14	34	10	,	,	,
cord-293304-kakxmc14	34	11	and	and	CC
cord-293304-kakxmc14	34	12	Met165	met165	NN
cord-293304-kakxmc14	34	13	,	,	,
cord-293304-kakxmc14	34	14	along	along	IN
cord-293304-kakxmc14	34	15	with	with	IN
cord-293304-kakxmc14	34	16	the	the	DT
cord-293304-kakxmc14	34	17	alkyl	alkyl	JJ
cord-293304-kakxmc14	34	18	side	side	NN
cord-293304-kakxmc14	34	19	chain	chain	NN
cord-293304-kakxmc14	34	20	of	of	IN
cord-293304-kakxmc14	35	1	Asp187	Asp187	NFP
cord-293304-kakxmc14	35	2	forms	form	VBZ
cord-293304-kakxmc14	35	3	the	the	DT
cord-293304-kakxmc14	35	4	S2	S2	NNP
cord-293304-kakxmc14	35	5	subsite	subsite	NN
cord-293304-kakxmc14	35	6	.	.	.
cord-293304-kakxmc14	36	1	The	the	DT
cord-293304-kakxmc14	36	2	S4	S4	NNP
cord-293304-kakxmc14	36	3	subsite	subsite	NN
cord-293304-kakxmc14	36	4	consists	consist	VBZ
cord-293304-kakxmc14	36	5	of	of	IN
cord-293304-kakxmc14	36	6	Met165	met165	CD
cord-293304-kakxmc14	36	7	,	,	,
cord-293304-kakxmc14	36	8	Leu167	leu167	CD
cord-293304-kakxmc14	36	9	,	,	,
cord-293304-kakxmc14	36	10	Phe185	phe185	CD
cord-293304-kakxmc14	36	11	,	,	,
cord-293304-kakxmc14	36	12	and	and	CC
cord-293304-kakxmc14	36	13	Gln192	gln192	CD
cord-293304-kakxmc14	36	14	side	side	NN
cord-293304-kakxmc14	36	15	chain	chain	NN
cord-293304-kakxmc14	36	16	residues	residue	NNS
cord-293304-kakxmc14	36	17	and	and	CC
cord-293304-kakxmc14	36	18	the	the	DT
cord-293304-kakxmc14	36	19	main	main	JJ
cord-293304-kakxmc14	36	20	chain	chain	NN
cord-293304-kakxmc14	36	21	of	of	IN
cord-293304-kakxmc14	36	22	Gln189	gln189	ADD
cord-293304-kakxmc14	36	23	.	.	.
cord-293304-kakxmc14	37	1	S1′	S1′	NNP
cord-293304-kakxmc14	37	2	includes	include	VBZ
cord-293304-kakxmc14	37	3	Thr24	Thr24	NNP
cord-293304-kakxmc14	37	4	and	and	CC
cord-293304-kakxmc14	37	5	Thr25	Thr25	NNP
cord-293304-kakxmc14	37	6	.	.	.
cord-293304-kakxmc14	38	1	Therefore	therefore	RB
cord-293304-kakxmc14	38	2	,	,	,
cord-293304-kakxmc14	38	3	a	a	DT
cord-293304-kakxmc14	38	4	molecule	molecule	NN
cord-293304-kakxmc14	38	5	to	to	TO
cord-293304-kakxmc14	38	6	show	show	VB
cord-293304-kakxmc14	38	7	3CL	3CL	NNP
cord-293304-kakxmc14	38	8	pro	pro	JJ
cord-293304-kakxmc14	38	9	inhibitory	inhibitory	JJ
cord-293304-kakxmc14	38	10	property	property	NN
cord-293304-kakxmc14	38	11	should	should	MD
cord-293304-kakxmc14	38	12	interact	interact	VB
cord-293304-kakxmc14	38	13	with	with	IN
cord-293304-kakxmc14	38	14	one	one	CD
cord-293304-kakxmc14	38	15	or	or	CC
cord-293304-kakxmc14	38	16	more	more	JJR
cord-293304-kakxmc14	38	17	residues	residue	NNS
cord-293304-kakxmc14	38	18	among	among	IN
cord-293304-kakxmc14	38	19	these	these	DT
cord-293304-kakxmc14	38	20	amino	amino	NN
cord-293304-kakxmc14	38	21	acids	acid	NNS
cord-293304-kakxmc14	38	22	.	.	.
cord-293304-kakxmc14	39	1	Also	also	RB
cord-293304-kakxmc14	39	2	,	,	,
cord-293304-kakxmc14	39	3	the	the	DT
cord-293304-kakxmc14	39	4	inhibitory	inhibitory	JJ
cord-293304-kakxmc14	39	5	action	action	NN
cord-293304-kakxmc14	39	6	can	can	MD
cord-293304-kakxmc14	39	7	be	be	VB
cord-293304-kakxmc14	39	8	assumed	assume	VBN
cord-293304-kakxmc14	39	9	to	to	TO
cord-293304-kakxmc14	39	10	enhance	enhance	VB
cord-293304-kakxmc14	39	11	if	if	IN
cord-293304-kakxmc14	39	12	they	-PRON-	PRP
cord-293304-kakxmc14	39	13	interact	interact	VBP
cord-293304-kakxmc14	39	14	with	with	IN
cord-293304-kakxmc14	39	15	Cys145	cys145	ADD
cord-293304-kakxmc14	39	16	or	or	CC
cord-293304-kakxmc14	39	17	His41	His41	NNP
cord-293304-kakxmc14	39	18	,	,	,
cord-293304-kakxmc14	39	19	which	which	WDT
cord-293304-kakxmc14	39	20	is	be	VBZ
cord-293304-kakxmc14	39	21	involved	involve	VBN
cord-293304-kakxmc14	39	22	in	in	IN
cord-293304-kakxmc14	39	23	the	the	DT
cord-293304-kakxmc14	39	24	catalytic	catalytic	JJ
cord-293304-kakxmc14	39	25	diad	diad	NNS
cord-293304-kakxmc14	39	26	of	of	IN
cord-293304-kakxmc14	39	27	Main	main	JJ
cord-293304-kakxmc14	39	28	protease	protease	NN
cord-293304-kakxmc14	39	29	10	10	CD
cord-293304-kakxmc14	40	1	(	(	-LRB-
cord-293304-kakxmc14	40	2	Figure	figure	NN
cord-293304-kakxmc14	40	3	1	1	CD
cord-293304-kakxmc14	40	4	)	)	-RRB-
cord-293304-kakxmc14	40	5	.	.	.
cord-293304-kakxmc14	41	1	Cysteine	cysteine	NN
cord-293304-kakxmc14	41	2	acts	act	VBZ
cord-293304-kakxmc14	41	3	as	as	IN
cord-293304-kakxmc14	41	4	a	a	DT
cord-293304-kakxmc14	41	5	nucleophile	nucleophile	NN
cord-293304-kakxmc14	41	6	and	and	CC
cord-293304-kakxmc14	41	7	Histidine	Histidine	NNP
cord-293304-kakxmc14	41	8	as	as	IN
cord-293304-kakxmc14	41	9	an	an	DT
cord-293304-kakxmc14	41	10	acid	acid	NN
cord-293304-kakxmc14	41	11	/	/	SYM
cord-293304-kakxmc14	41	12	base	base	NN
cord-293304-kakxmc14	41	13	catalyst	catalyst	NN
cord-293304-kakxmc14	41	14	in	in	IN
cord-293304-kakxmc14	41	15	this	this	DT
cord-293304-kakxmc14	41	16	catalytic	catalytic	JJ
cord-293304-kakxmc14	41	17	reaction	reaction	NN
cord-293304-kakxmc14	41	18	.	.	.
cord-293304-kakxmc14	42	1	9	9	CD
cord-293304-kakxmc14	42	2	,	,	,
cord-293304-kakxmc14	42	3	11	11	CD
cord-293304-kakxmc14	42	4	Currently	currently	RB
cord-293304-kakxmc14	42	5	there	there	EX
cord-293304-kakxmc14	42	6	are	be	VBP
cord-293304-kakxmc14	42	7	no	no	DT
cord-293304-kakxmc14	42	8	specific	specific	JJ
cord-293304-kakxmc14	42	9	approved	approve	VBN
cord-293304-kakxmc14	42	10	treatment	treatment	NN
cord-293304-kakxmc14	42	11	options	option	NNS
cord-293304-kakxmc14	42	12	for	for	IN
cord-293304-kakxmc14	42	13	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	42	14	.	.	.
cord-293304-kakxmc14	43	1	Researches	research	NNS
cord-293304-kakxmc14	43	2	are	be	VBP
cord-293304-kakxmc14	43	3	in	in	IN
cord-293304-kakxmc14	43	4	search	search	NN
cord-293304-kakxmc14	43	5	of	of	IN
cord-293304-kakxmc14	43	6	vaccine	vaccine	NN
cord-293304-kakxmc14	43	7	development	development	NN
cord-293304-kakxmc14	43	8	,	,	,
cord-293304-kakxmc14	43	9	druggable	druggable	JJ
cord-293304-kakxmc14	43	10	small	small	JJ
cord-293304-kakxmc14	43	11	molecule	molecule	NN
cord-293304-kakxmc14	43	12	,	,	,
cord-293304-kakxmc14	43	13	monoclonal	monoclonal	JJ
cord-293304-kakxmc14	43	14	antibodies	antibody	NNS
cord-293304-kakxmc14	43	15	and	and	CC
cord-293304-kakxmc14	43	16	cell	cell	NN
cord-293304-kakxmc14	43	17	-	-	HYPH
cord-293304-kakxmc14	43	18	based	base	VBN
cord-293304-kakxmc14	43	19	therapies	therapy	NNS
cord-293304-kakxmc14	43	20	.	.	.
cord-293304-kakxmc14	44	1	12	12	CD
cord-293304-kakxmc14	44	2	Several	several	JJ
cord-293304-kakxmc14	44	3	drug	drug	NN
cord-293304-kakxmc14	44	4	repurposing	repurposing	NN
cord-293304-kakxmc14	44	5	studies	study	NNS
cord-293304-kakxmc14	44	6	have	have	VBP
cord-293304-kakxmc14	44	7	been	be	VBN
cord-293304-kakxmc14	44	8	conducted	conduct	VBN
cord-293304-kakxmc14	44	9	so	so	RB
cord-293304-kakxmc14	44	10	far	far	RB
cord-293304-kakxmc14	44	11	,	,	,
cord-293304-kakxmc14	44	12	and	and	CC
cord-293304-kakxmc14	44	13	many	many	JJ
cord-293304-kakxmc14	44	14	of	of	IN
cord-293304-kakxmc14	44	15	them	-PRON-	PRP
cord-293304-kakxmc14	44	16	gave	give	VBD
cord-293304-kakxmc14	44	17	positive	positive	JJ
cord-293304-kakxmc14	44	18	results	result	NNS
cord-293304-kakxmc14	44	19	.	.	.
cord-293304-kakxmc14	45	1	The	the	DT
cord-293304-kakxmc14	45	2	4-aminoquinolines	4-aminoquinolines	CD
cord-293304-kakxmc14	45	3	,	,	,
cord-293304-kakxmc14	45	4	chloroquine	chloroquine	NN
cord-293304-kakxmc14	45	5	(	(	-LRB-
cord-293304-kakxmc14	45	6	CQ	CQ	NNP
cord-293304-kakxmc14	45	7	)	)	-RRB-
cord-293304-kakxmc14	45	8	,	,	,
cord-293304-kakxmc14	45	9	and	and	CC
cord-293304-kakxmc14	45	10	its	-PRON-	PRP$
cord-293304-kakxmc14	45	11	hydroxyl	hydroxyl	NN
cord-293304-kakxmc14	45	12	analog	analog	NN
cord-293304-kakxmc14	45	13	hydroxychloroquine	hydroxychloroquine	NNP
cord-293304-kakxmc14	45	14	(	(	-LRB-
cord-293304-kakxmc14	45	15	HCQ	HCQ	NNP
cord-293304-kakxmc14	45	16	)	)	-RRB-
cord-293304-kakxmc14	45	17	have	have	VBP
cord-293304-kakxmc14	45	18	been	be	VBN
cord-293304-kakxmc14	45	19	found	find	VBN
cord-293304-kakxmc14	45	20	to	to	TO
cord-293304-kakxmc14	45	21	disrupt	disrupt	VB
cord-293304-kakxmc14	45	22	the	the	DT
cord-293304-kakxmc14	45	23	viral	viral	JJ
cord-293304-kakxmc14	45	24	replication	replication	NN
cord-293304-kakxmc14	45	25	and	and	CC
cord-293304-kakxmc14	45	26	infectivity	infectivity	NN
cord-293304-kakxmc14	45	27	.	.	.
cord-293304-kakxmc14	46	1	13	13	CD
cord-293304-kakxmc14	47	1	Their	-PRON-	PRP$
cord-293304-kakxmc14	47	2	broad	broad	JJ
cord-293304-kakxmc14	47	3	spectrum	spectrum	NN
cord-293304-kakxmc14	47	4	of	of	IN
cord-293304-kakxmc14	47	5	activity	activity	NN
cord-293304-kakxmc14	47	6	as	as	IN
cord-293304-kakxmc14	47	7	antibacterial	antibacterial	JJ
cord-293304-kakxmc14	47	8	,	,	,
cord-293304-kakxmc14	47	9	antiviral	antiviral	JJ
cord-293304-kakxmc14	47	10	,	,	,
cord-293304-kakxmc14	47	11	and	and	CC
cord-293304-kakxmc14	47	12	antifungal	antifungal	JJ
cord-293304-kakxmc14	47	13	infections	infection	NNS
cord-293304-kakxmc14	47	14	has	have	VBZ
cord-293304-kakxmc14	47	15	also	also	RB
cord-293304-kakxmc14	47	16	been	be	VBN
cord-293304-kakxmc14	47	17	reported	report	VBN
cord-293304-kakxmc14	47	18	.	.	.
cord-293304-kakxmc14	48	1	15	15	CD
cord-293304-kakxmc14	48	2	,	,	,
cord-293304-kakxmc14	48	3	16	16	CD
cord-293304-kakxmc14	48	4	HCQ	HCQ	NNP
cord-293304-kakxmc14	48	5	has	have	VBZ
cord-293304-kakxmc14	48	6	been	be	VBN
cord-293304-kakxmc14	48	7	found	find	VBN
cord-293304-kakxmc14	48	8	out	out	RP
cord-293304-kakxmc14	48	9	to	to	TO
cord-293304-kakxmc14	48	10	be	be	VB
cord-293304-kakxmc14	48	11	less	less	RBR
cord-293304-kakxmc14	48	12	toxic	toxic	JJ
cord-293304-kakxmc14	48	13	than	than	IN
cord-293304-kakxmc14	48	14	CQ	CQ	NNP
cord-293304-kakxmc14	48	15	,	,	,
cord-293304-kakxmc14	48	16	and	and	CC
cord-293304-kakxmc14	48	17	it	-PRON-	PRP
cord-293304-kakxmc14	48	18	is	be	VBZ
cord-293304-kakxmc14	48	19	currently	currently	RB
cord-293304-kakxmc14	48	20	being	be	VBG
cord-293304-kakxmc14	48	21	used	use	VBN
cord-293304-kakxmc14	48	22	to	to	TO
cord-293304-kakxmc14	48	23	treat	treat	VB
cord-293304-kakxmc14	48	24	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	48	25	patients	patient	NNS
cord-293304-kakxmc14	48	26	.	.	.
cord-293304-kakxmc14	49	1	17	17	CD
cord-293304-kakxmc14	50	1	The	the	DT
cord-293304-kakxmc14	50	2	present	present	JJ
cord-293304-kakxmc14	50	3	study	study	NN
cord-293304-kakxmc14	50	4	deals	deal	NNS
cord-293304-kakxmc14	50	5	with	with	IN
cord-293304-kakxmc14	50	6	theoretical	theoretical	JJ
cord-293304-kakxmc14	50	7	perspectives	perspective	NNS
cord-293304-kakxmc14	50	8	on	on	IN
cord-293304-kakxmc14	50	9	the	the	DT
cord-293304-kakxmc14	50	10	anti	anti	JJ
cord-293304-kakxmc14	50	11	-	-	JJ
cord-293304-kakxmc14	50	12	SARS	SARS	NNP
cord-293304-kakxmc14	50	13	-	-	HYPH
cord-293304-kakxmc14	50	14	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	50	15	activity	activity	NN
cord-293304-kakxmc14	50	16	of	of	IN
cord-293304-kakxmc14	50	17	CQ	CQ	NNP
cord-293304-kakxmc14	50	18	and	and	CC
cord-293304-kakxmc14	50	19	HCQ	HCQ	NNP
cord-293304-kakxmc14	50	20	analogs	analog	NNS
cord-293304-kakxmc14	50	21	by	by	IN
cord-293304-kakxmc14	50	22	observing	observe	VBG
cord-293304-kakxmc14	50	23	their	-PRON-	PRP$
cord-293304-kakxmc14	50	24	main	main	JJ
cord-293304-kakxmc14	50	25	protease	protease	NN
cord-293304-kakxmc14	50	26	inhibitory	inhibitory	JJ
cord-293304-kakxmc14	50	27	property	property	NN
cord-293304-kakxmc14	50	28	.	.	.
cord-293304-kakxmc14	51	1	Molecular	molecular	JJ
cord-293304-kakxmc14	51	2	docking	docking	NN
cord-293304-kakxmc14	51	3	studies	study	NNS
cord-293304-kakxmc14	51	4	with	with	IN
cord-293304-kakxmc14	51	5	the	the	DT
cord-293304-kakxmc14	51	6	3CL	3cl	CD
cord-293304-kakxmc14	51	7	pro	pro	JJ
cord-293304-kakxmc14	51	8	protein	protein	NN
cord-293304-kakxmc14	51	9	were	be	VBD
cord-293304-kakxmc14	51	10	performed	perform	VBN
cord-293304-kakxmc14	51	11	to	to	TO
cord-293304-kakxmc14	51	12	analyze	analyze	VB
cord-293304-kakxmc14	51	13	the	the	DT
cord-293304-kakxmc14	51	14	drug	drug	NN
cord-293304-kakxmc14	51	15	likeness	likeness	NN
cord-293304-kakxmc14	51	16	as	as	RB
cord-293304-kakxmc14	51	17	well	well	RB
cord-293304-kakxmc14	51	18	as	as	IN
cord-293304-kakxmc14	51	19	to	to	TO
cord-293304-kakxmc14	51	20	correlate	correlate	VB
cord-293304-kakxmc14	51	21	the	the	DT
cord-293304-kakxmc14	51	22	binding	bind	VBG
cord-293304-kakxmc14	51	23	energy	energy	NN
cord-293304-kakxmc14	51	24	of	of	IN
cord-293304-kakxmc14	51	25	the	the	DT
cord-293304-kakxmc14	51	26	docked	dock	VBN
cord-293304-kakxmc14	51	27	complex	complex	NN
cord-293304-kakxmc14	51	28	with	with	IN
cord-293304-kakxmc14	51	29	various	various	JJ
cord-293304-kakxmc14	51	30	physicochemical	physicochemical	JJ
cord-293304-kakxmc14	51	31	properties	property	NNS
cord-293304-kakxmc14	51	32	of	of	IN
cord-293304-kakxmc14	51	33	the	the	DT
cord-293304-kakxmc14	51	34	active	active	JJ
cord-293304-kakxmc14	51	35	molecules	molecule	NNS
cord-293304-kakxmc14	51	36	,	,	,
cord-293304-kakxmc14	51	37	which	which	WDT
cord-293304-kakxmc14	51	38	will	will	MD
cord-293304-kakxmc14	51	39	aid	aid	VB
cord-293304-kakxmc14	51	40	in	in	IN
cord-293304-kakxmc14	51	41	the	the	DT
cord-293304-kakxmc14	51	42	design	design	NN
cord-293304-kakxmc14	51	43	of	of	IN
cord-293304-kakxmc14	51	44	new	new	JJ
cord-293304-kakxmc14	51	45	anti	anti	JJ
cord-293304-kakxmc14	51	46	-	-	JJ
cord-293304-kakxmc14	51	47	COVID-19	covid-19	JJ
cord-293304-kakxmc14	51	48	medicatives	medicative	NNS
cord-293304-kakxmc14	51	49	.	.	.
cord-293304-kakxmc14	52	1	Analogs	Analogs	NNP
cord-293304-kakxmc14	52	2	of	of	IN
cord-293304-kakxmc14	52	3	CQ	CQ	NNP
cord-293304-kakxmc14	52	4	and	and	CC
cord-293304-kakxmc14	52	5	HCQ	HCQ	NNP
cord-293304-kakxmc14	52	6	as	as	RB
cord-293304-kakxmc14	52	7	well	well	RB
cord-293304-kakxmc14	52	8	as	as	IN
cord-293304-kakxmc14	52	9	primaquine	primaquine	NN
cord-293304-kakxmc14	52	10	derivatives	derivative	NNS
cord-293304-kakxmc14	52	11	were	be	VBD
cord-293304-kakxmc14	52	12	obtained	obtain	VBN
cord-293304-kakxmc14	52	13	through	through	IN
cord-293304-kakxmc14	52	14	literature	literature	NN
cord-293304-kakxmc14	52	15	search	search	NN
cord-293304-kakxmc14	52	16	,	,	,
cord-293304-kakxmc14	52	17	from	from	IN
cord-293304-kakxmc14	52	18	the	the	DT
cord-293304-kakxmc14	52	19	database	database	NN
cord-293304-kakxmc14	52	20	of	of	IN
cord-293304-kakxmc14	52	21	small	small	JJ
cord-293304-kakxmc14	52	22	molecules	molecule	NNS
cord-293304-kakxmc14	52	23	Pubchem	Pubchem	NNP
cord-293304-kakxmc14	52	24	as	as	RB
cord-293304-kakxmc14	52	25	well	well	RB
cord-293304-kakxmc14	52	26	as	as	IN
cord-293304-kakxmc14	52	27	created	create	VBN
cord-293304-kakxmc14	52	28	manually	manually	RB
cord-293304-kakxmc14	52	29	.	.	.
cord-293304-kakxmc14	53	1	18−22	18−22	CD
cord-293304-kakxmc14	54	1	All	all	PDT
cord-293304-kakxmc14	54	2	the	the	DT
cord-293304-kakxmc14	54	3	molecules	molecule	NNS
cord-293304-kakxmc14	54	4	were	be	VBD
cord-293304-kakxmc14	54	5	drawn	draw	VBN
cord-293304-kakxmc14	54	6	in	in	IN
cord-293304-kakxmc14	54	7	Marvin	Marvin	NNP
cord-293304-kakxmc14	54	8	Sketch	Sketch	NNP
cord-293304-kakxmc14	54	9	and	and	CC
cord-293304-kakxmc14	54	10	minimized	minimize	VBD
cord-293304-kakxmc14	54	11	their	-PRON-	PRP$
cord-293304-kakxmc14	54	12	energy	energy	NN
cord-293304-kakxmc14	54	13	using	use	VBG
cord-293304-kakxmc14	54	14	Avogadro	Avogadro	NNP
cord-293304-kakxmc14	54	15	software	software	NN
cord-293304-kakxmc14	54	16	.	.	.
cord-293304-kakxmc14	55	1	23	23	CD
cord-293304-kakxmc14	56	1	,	,	,
cord-293304-kakxmc14	56	2	24	24	CD
cord-293304-kakxmc14	57	1	The	the	DT
cord-293304-kakxmc14	57	2	structure	structure	NN
cord-293304-kakxmc14	57	3	of	of	IN
cord-293304-kakxmc14	57	4	3CL	3CL	NNP
cord-293304-kakxmc14	57	5	pro	pro	JJ
cord-293304-kakxmc14	57	6	protein	protein	NN
cord-293304-kakxmc14	57	7	having	have	VBG
cord-293304-kakxmc14	57	8	PDB	PDB	NNP
cord-293304-kakxmc14	57	9	ID	ID	NNP
cord-293304-kakxmc14	57	10	6LU7	6lu7	CD
cord-293304-kakxmc14	57	11	was	be	VBD
cord-293304-kakxmc14	57	12	retrieved	retrieve	VBN
cord-293304-kakxmc14	57	13	from	from	IN
cord-293304-kakxmc14	57	14	RCSB	RCSB	NNP
cord-293304-kakxmc14	57	15	Protein	Protein	NNP
cord-293304-kakxmc14	57	16	Data	Data	NNP
cord-293304-kakxmc14	57	17	Bank	Bank	NNP
cord-293304-kakxmc14	57	18	.	.	.
cord-293304-kakxmc14	58	1	10	10	CD
cord-293304-kakxmc14	58	2	,	,	,
cord-293304-kakxmc14	58	3	25	25	CD
cord-293304-kakxmc14	58	4	Characterization	characterization	NN
cord-293304-kakxmc14	58	5	studies	study	NNS
cord-293304-kakxmc14	58	6	of	of	IN
cord-293304-kakxmc14	58	7	the	the	DT
cord-293304-kakxmc14	58	8	protein	protein	NN
cord-293304-kakxmc14	58	9	were	be	VBD
cord-293304-kakxmc14	58	10	done	do	VBN
cord-293304-kakxmc14	58	11	by	by	IN
cord-293304-kakxmc14	58	12	using	use	VBG
cord-293304-kakxmc14	58	13	Expasy	Expasy	NNP
cord-293304-kakxmc14	58	14	-	-	HYPH
cord-293304-kakxmc14	58	15	protparam	protparam	NNP
cord-293304-kakxmc14	58	16	,	,	,
cord-293304-kakxmc14	58	17	an	an	DT
cord-293304-kakxmc14	58	18	online	online	JJ
cord-293304-kakxmc14	58	19	server	server	NN
cord-293304-kakxmc14	58	20	,	,	,
cord-293304-kakxmc14	58	21	which	which	WDT
cord-293304-kakxmc14	58	22	provides	provide	VBZ
cord-293304-kakxmc14	58	23	all	all	PDT
cord-293304-kakxmc14	58	24	the	the	DT
cord-293304-kakxmc14	58	25	details	detail	NNS
cord-293304-kakxmc14	58	26	regarding	regard	VBG
cord-293304-kakxmc14	58	27	the	the	DT
cord-293304-kakxmc14	58	28	protein	protein	NN
cord-293304-kakxmc14	58	29	.	.	.
cord-293304-kakxmc14	59	1	The	the	DT
cord-293304-kakxmc14	59	2	energy	energy	NN
cord-293304-kakxmc14	59	3	minimization	minimization	NN
cord-293304-kakxmc14	59	4	of	of	IN
cord-293304-kakxmc14	59	5	the	the	DT
cord-293304-kakxmc14	59	6	retrieved	retrieve	VBN
cord-293304-kakxmc14	59	7	protein	protein	NN
cord-293304-kakxmc14	59	8	was	be	VBD
cord-293304-kakxmc14	59	9	done	do	VBN
cord-293304-kakxmc14	59	10	by	by	IN
cord-293304-kakxmc14	59	11	employing	employ	VBG
cord-293304-kakxmc14	59	12	Swiss	swiss	JJ
cord-293304-kakxmc14	59	13	PBD	PBD	NNP
cord-293304-kakxmc14	59	14	Viewer	Viewer	NNP
cord-293304-kakxmc14	59	15	.	.	.
cord-293304-kakxmc14	60	1	26	26	CD
cord-293304-kakxmc14	60	2	,	,	,
cord-293304-kakxmc14	60	3	27	27	CD
cord-293304-kakxmc14	60	4	Molecular	molecular	JJ
cord-293304-kakxmc14	60	5	docking	docking	NN
cord-293304-kakxmc14	60	6	was	be	VBD
cord-293304-kakxmc14	60	7	done	do	VBN
cord-293304-kakxmc14	60	8	using	use	VBG
cord-293304-kakxmc14	60	9	Autodock	Autodock	NNP
cord-293304-kakxmc14	60	10	4.2.6	4.2.6	CD
cord-293304-kakxmc14	60	11	.	.	.
cord-293304-kakxmc14	61	1	28	28	CD
cord-293304-kakxmc14	62	1	Both	both	DT
cord-293304-kakxmc14	62	2	protein	protein	NN
cord-293304-kakxmc14	62	3	and	and	CC
cord-293304-kakxmc14	62	4	ligands	ligand	NNS
cord-293304-kakxmc14	62	5	were	be	VBD
cord-293304-kakxmc14	62	6	prepared	prepare	VBN
cord-293304-kakxmc14	62	7	in	in	IN
cord-293304-kakxmc14	62	8	pdbqt	pdbqt	NNP
cord-293304-kakxmc14	62	9	format	format	NN
cord-293304-kakxmc14	62	10	.	.	.
cord-293304-kakxmc14	63	1	Polar	polar	JJ
cord-293304-kakxmc14	63	2	hydrogens	hydrogen	NNS
cord-293304-kakxmc14	63	3	and	and	CC
cord-293304-kakxmc14	63	4	Gasteiger	Gasteiger	NNP
cord-293304-kakxmc14	63	5	charges	charge	NNS
cord-293304-kakxmc14	63	6	were	be	VBD
cord-293304-kakxmc14	63	7	added	add	VBN
cord-293304-kakxmc14	63	8	to	to	IN
cord-293304-kakxmc14	63	9	the	the	DT
cord-293304-kakxmc14	63	10	receptor	receptor	NN
cord-293304-kakxmc14	63	11	.	.	.
cord-293304-kakxmc14	64	1	Grid	grid	NN
cord-293304-kakxmc14	64	2	was	be	VBD
cord-293304-kakxmc14	64	3	prepared	prepare	VBN
cord-293304-kakxmc14	64	4	with	with	IN
cord-293304-kakxmc14	64	5	60	60	CD
cord-293304-kakxmc14	64	6	×	×	NN
cord-293304-kakxmc14	64	7	60	60	CD
cord-293304-kakxmc14	64	8	×	×	NN
cord-293304-kakxmc14	64	9	60	60	CD
cord-293304-kakxmc14	64	10	Å	å	NN
cord-293304-kakxmc14	64	11	3	3	CD
cord-293304-kakxmc14	64	12	with	with	IN
cord-293304-kakxmc14	64	13	spacing	space	VBG
cord-293304-kakxmc14	64	14	0.375	0.375	CD
cord-293304-kakxmc14	64	15	Å	å	NN
cord-293304-kakxmc14	64	16	and	and	CC
cord-293304-kakxmc14	64	17	centered	center	VBN
cord-293304-kakxmc14	64	18	at	at	IN
cord-293304-kakxmc14	64	19	−18.617	−18.617	NNP
cord-293304-kakxmc14	64	20	,	,	,
cord-293304-kakxmc14	64	21	13.208	13.208	CD
cord-293304-kakxmc14	64	22	,	,	,
cord-293304-kakxmc14	64	23	and	and	CC
cord-293304-kakxmc14	64	24	60.061	60.061	CD
cord-293304-kakxmc14	64	25	Å	å	NN
cord-293304-kakxmc14	64	26	along	along	RB
cord-293304-kakxmc14	64	27	x	x	NNP
cord-293304-kakxmc14	64	28	,	,	,
cord-293304-kakxmc14	64	29	y	y	NNP
cord-293304-kakxmc14	64	30	,	,	,
cord-293304-kakxmc14	64	31	and	and	CC
cord-293304-kakxmc14	64	32	z	z	NNP
cord-293304-kakxmc14	64	33	axes	axis	NNS
cord-293304-kakxmc14	64	34	,	,	,
cord-293304-kakxmc14	64	35	respectively	respectively	RB
cord-293304-kakxmc14	64	36	.	.	.
cord-293304-kakxmc14	65	1	Grids	grid	NNS
cord-293304-kakxmc14	65	2	were	be	VBD
cord-293304-kakxmc14	65	3	prepared	prepare	VBN
cord-293304-kakxmc14	65	4	for	for	IN
cord-293304-kakxmc14	65	5	every	every	DT
cord-293304-kakxmc14	65	6	atom	atom	NN
cord-293304-kakxmc14	65	7	present	present	NN
cord-293304-kakxmc14	65	8	in	in	IN
cord-293304-kakxmc14	65	9	the	the	DT
cord-293304-kakxmc14	65	10	ligand	ligand	NN
cord-293304-kakxmc14	65	11	data	datum	NNS
cord-293304-kakxmc14	65	12	set	set	NN
cord-293304-kakxmc14	65	13	.	.	.
cord-293304-kakxmc14	66	1	The	the	DT
cord-293304-kakxmc14	66	2	genetic	genetic	JJ
cord-293304-kakxmc14	66	3	algorithm	algorithm	NN
cord-293304-kakxmc14	66	4	was	be	VBD
cord-293304-kakxmc14	66	5	employed	employ	VBN
cord-293304-kakxmc14	66	6	as	as	IN
cord-293304-kakxmc14	66	7	search	search	NN
cord-293304-kakxmc14	66	8	parameter	parameter	NN
cord-293304-kakxmc14	66	9	with	with	IN
cord-293304-kakxmc14	66	10	50	50	CD
cord-293304-kakxmc14	66	11	runs	run	NNS
cord-293304-kakxmc14	66	12	,	,	,
cord-293304-kakxmc14	66	13	300	300	CD
cord-293304-kakxmc14	66	14	and	and	CC
cord-293304-kakxmc14	66	15	27,000	27,000	CD
cord-293304-kakxmc14	66	16	population	population	NN
cord-293304-kakxmc14	66	17	size	size	NN
cord-293304-kakxmc14	66	18	and	and	CC
cord-293304-kakxmc14	66	19	number	number	NN
cord-293304-kakxmc14	66	20	of	of	IN
cord-293304-kakxmc14	66	21	generations	generation	NNS
cord-293304-kakxmc14	66	22	,	,	,
cord-293304-kakxmc14	66	23	respectively	respectively	RB
cord-293304-kakxmc14	66	24	.	.	.
cord-293304-kakxmc14	67	1	A	a	DT
cord-293304-kakxmc14	67	2	multiple	multiple	JJ
cord-293304-kakxmc14	67	3	linear	linear	JJ
cord-293304-kakxmc14	67	4	regression	regression	NN
cord-293304-kakxmc14	67	5	(	(	-LRB-
cord-293304-kakxmc14	67	6	MLR	MLR	NNP
cord-293304-kakxmc14	67	7	)	)	-RRB-
cord-293304-kakxmc14	67	8	model	model	NN
cord-293304-kakxmc14	67	9	was	be	VBD
cord-293304-kakxmc14	67	10	generated	generate	VBN
cord-293304-kakxmc14	67	11	to	to	TO
cord-293304-kakxmc14	67	12	find	find	VB
cord-293304-kakxmc14	67	13	the	the	DT
cord-293304-kakxmc14	67	14	correlation	correlation	NN
cord-293304-kakxmc14	67	15	with	with	IN
cord-293304-kakxmc14	67	16	binding	bind	VBG
cord-293304-kakxmc14	67	17	energy	energy	NN
cord-293304-kakxmc14	67	18	obtained	obtain	VBN
cord-293304-kakxmc14	67	19	from	from	IN
cord-293304-kakxmc14	67	20	docking	docking	NN
cord-293304-kakxmc14	67	21	and	and	CC
cord-293304-kakxmc14	67	22	the	the	DT
cord-293304-kakxmc14	67	23	physicochemical	physicochemical	JJ
cord-293304-kakxmc14	67	24	properties	property	NNS
cord-293304-kakxmc14	67	25	using	use	VBG
cord-293304-kakxmc14	67	26	QSARINS	QSARINS	NNP
cord-293304-kakxmc14	67	27	.	.	.
cord-293304-kakxmc14	68	1	29	29	CD
cord-293304-kakxmc14	68	2	,	,	,
cord-293304-kakxmc14	68	3	30	30	CD
cord-293304-kakxmc14	68	4	The	the	DT
cord-293304-kakxmc14	68	5	molecular	molecular	JJ
cord-293304-kakxmc14	68	6	descriptors	descriptor	NNS
cord-293304-kakxmc14	68	7	for	for	IN
cord-293304-kakxmc14	68	8	the	the	DT
cord-293304-kakxmc14	68	9	ligands	ligand	NNS
cord-293304-kakxmc14	68	10	were	be	VBD
cord-293304-kakxmc14	68	11	calculated	calculate	VBN
cord-293304-kakxmc14	68	12	utilizing	utilize	VBG
cord-293304-kakxmc14	68	13	PaDEL	PaDEL	NNP
cord-293304-kakxmc14	68	14	-	-	HYPH
cord-293304-kakxmc14	68	15	Descriptor	descriptor	NN
cord-293304-kakxmc14	68	16	.	.	.
cord-293304-kakxmc14	69	1	31	31	CD
cord-293304-kakxmc14	70	1	To	to	TO
cord-293304-kakxmc14	70	2	build	build	VB
cord-293304-kakxmc14	70	3	the	the	DT
cord-293304-kakxmc14	70	4	model	model	NN
cord-293304-kakxmc14	70	5	,	,	,
cord-293304-kakxmc14	70	6	80	80	CD
cord-293304-kakxmc14	70	7	%	%	NN
cord-293304-kakxmc14	70	8	of	of	IN
cord-293304-kakxmc14	70	9	the	the	DT
cord-293304-kakxmc14	70	10	data	datum	NNS
cord-293304-kakxmc14	70	11	set	set	VBN
cord-293304-kakxmc14	70	12	were	be	VBD
cord-293304-kakxmc14	70	13	randomly	randomly	RB
cord-293304-kakxmc14	70	14	divided	divide	VBN
cord-293304-kakxmc14	70	15	as	as	IN
cord-293304-kakxmc14	70	16	training	training	NN
cord-293304-kakxmc14	70	17	set	set	NN
cord-293304-kakxmc14	70	18	and	and	CC
cord-293304-kakxmc14	70	19	test	test	NN
cord-293304-kakxmc14	70	20	set	set	VBN
cord-293304-kakxmc14	70	21	in	in	IN
cord-293304-kakxmc14	70	22	80:20	80:20	CD
cord-293304-kakxmc14	70	23	ratio	ratio	NN
cord-293304-kakxmc14	70	24	.	.	.
cord-293304-kakxmc14	71	1	Thirty	thirty	CD
cord-293304-kakxmc14	71	2	-	-	HYPH
cord-293304-kakxmc14	71	3	five	five	CD
cord-293304-kakxmc14	71	4	compounds	compound	NNS
cord-293304-kakxmc14	71	5	(	(	-LRB-
cord-293304-kakxmc14	71	6	28	28	CD
cord-293304-kakxmc14	71	7	training	training	NN
cord-293304-kakxmc14	71	8	and	and	CC
cord-293304-kakxmc14	71	9	7	7	CD
cord-293304-kakxmc14	71	10	test	test	NN
cord-293304-kakxmc14	71	11	)	)	-RRB-
cord-293304-kakxmc14	71	12	including	include	VBG
cord-293304-kakxmc14	71	13	CQ	CQ	NNP
cord-293304-kakxmc14	71	14	and	and	CC
cord-293304-kakxmc14	71	15	HCQ	HCQ	NNP
cord-293304-kakxmc14	71	16	were	be	VBD
cord-293304-kakxmc14	71	17	employed	employ	VBN
cord-293304-kakxmc14	71	18	for	for	IN
cord-293304-kakxmc14	71	19	modeling	model	VBG
cord-293304-kakxmc14	71	20	purpose	purpose	NN
cord-293304-kakxmc14	71	21	(	(	-LRB-
cord-293304-kakxmc14	71	22	Supplementary	Supplementary	NNP
cord-293304-kakxmc14	71	23	Tables	Tables	NNPS
cord-293304-kakxmc14	71	24	S2	S2	NNP
cord-293304-kakxmc14	71	25	and	and	CC
cord-293304-kakxmc14	71	26	S3	S3	NNP
cord-293304-kakxmc14	71	27	)	)	-RRB-
cord-293304-kakxmc14	71	28	.	.	.
cord-293304-kakxmc14	72	1	The	the	DT
cord-293304-kakxmc14	72	2	models	model	NNS
cord-293304-kakxmc14	72	3	were	be	VBD
cord-293304-kakxmc14	72	4	generated	generate	VBN
cord-293304-kakxmc14	72	5	using	use	VBG
cord-293304-kakxmc14	72	6	training	training	NN
cord-293304-kakxmc14	72	7	set	set	VBN
cord-293304-kakxmc14	72	8	with	with	IN
cord-293304-kakxmc14	72	9	MLR	MLR	NNP
cord-293304-kakxmc14	72	10	analysis	analysis	NN
cord-293304-kakxmc14	72	11	of	of	IN
cord-293304-kakxmc14	72	12	1−5	1−5	CD
cord-293304-kakxmc14	72	13	variables	variable	NNS
cord-293304-kakxmc14	72	14	.	.	.
cord-293304-kakxmc14	73	1	The	the	DT
cord-293304-kakxmc14	73	2	generated	generate	VBN
cord-293304-kakxmc14	73	3	models	model	NNS
cord-293304-kakxmc14	73	4	were	be	VBD
cord-293304-kakxmc14	73	5	examined	examine	VBN
cord-293304-kakxmc14	73	6	by	by	IN
cord-293304-kakxmc14	73	7	internal	internal	JJ
cord-293304-kakxmc14	73	8	validation	validation	NN
cord-293304-kakxmc14	73	9	and	and	CC
cord-293304-kakxmc14	73	10	external	external	JJ
cord-293304-kakxmc14	73	11	validation	validation	NN
cord-293304-kakxmc14	73	12	.	.	.
cord-293304-kakxmc14	74	1	Internal	internal	JJ
cord-293304-kakxmc14	74	2	validation	validation	NN
cord-293304-kakxmc14	74	3	was	be	VBD
cord-293304-kakxmc14	74	4	done	do	VBN
cord-293304-kakxmc14	74	5	by	by	IN
cord-293304-kakxmc14	74	6	cross	cross	JJ
cord-293304-kakxmc14	74	7	-	-	JJ
cord-293304-kakxmc14	74	8	validated	validated	JJ
cord-293304-kakxmc14	74	9	leave	leave	NN
cord-293304-kakxmc14	74	10	-	-	HYPH
cord-293304-kakxmc14	74	11	one	one	CD
cord-293304-kakxmc14	74	12	-	-	HYPH
cord-293304-kakxmc14	74	13	out	out	NN
cord-293304-kakxmc14	74	14	(	(	-LRB-
cord-293304-kakxmc14	74	15	LOO	LOO	NNP
cord-293304-kakxmc14	74	16	)	)	-RRB-
cord-293304-kakxmc14	74	17	method	method	NN
cord-293304-kakxmc14	74	18	,	,	,
cord-293304-kakxmc14	74	19	which	which	WDT
cord-293304-kakxmc14	74	20	involves	involve	VBZ
cord-293304-kakxmc14	74	21	iteratively	iteratively	RB
cord-293304-kakxmc14	74	22	leaving	leave	VBG
cord-293304-kakxmc14	74	23	one	one	CD
cord-293304-kakxmc14	74	24	compound	compound	NN
cord-293304-kakxmc14	74	25	from	from	IN
cord-293304-kakxmc14	74	26	the	the	DT
cord-293304-kakxmc14	74	27	training	training	NN
cord-293304-kakxmc14	74	28	set	set	NN
cord-293304-kakxmc14	74	29	and	and	CC
cord-293304-kakxmc14	74	30	generating	generate	VBG
cord-293304-kakxmc14	74	31	regression	regression	NN
cord-293304-kakxmc14	74	32	model	model	NN
cord-293304-kakxmc14	74	33	with	with	IN
cord-293304-kakxmc14	74	34	the	the	DT
cord-293304-kakxmc14	74	35	remaining	remain	VBG
cord-293304-kakxmc14	74	36	molecules	molecule	NNS
cord-293304-kakxmc14	74	37	and	and	CC
cord-293304-kakxmc14	74	38	predicting	predict	VBG
cord-293304-kakxmc14	74	39	the	the	DT
cord-293304-kakxmc14	74	40	value	value	NN
cord-293304-kakxmc14	74	41	of	of	IN
cord-293304-kakxmc14	74	42	response	response	NN
cord-293304-kakxmc14	74	43	for	for	IN
cord-293304-kakxmc14	74	44	the	the	DT
cord-293304-kakxmc14	74	45	excluded	exclude	VBN
cord-293304-kakxmc14	74	46	one	one	CD
cord-293304-kakxmc14	74	47	.	.	.
cord-293304-kakxmc14	75	1	For	for	IN
cord-293304-kakxmc14	75	2	a	a	DT
cord-293304-kakxmc14	75	3	good	good	JJ
cord-293304-kakxmc14	75	4	model	model	NN
cord-293304-kakxmc14	75	5	,	,	,
cord-293304-kakxmc14	75	6	the	the	DT
cord-293304-kakxmc14	75	7	regression	regression	NN
cord-293304-kakxmc14	75	8	coefficient	coefficient	NN
cord-293304-kakxmc14	75	9	(	(	-LRB-
cord-293304-kakxmc14	75	10	R	r	NN
cord-293304-kakxmc14	75	11	2	2	CD
cord-293304-kakxmc14	75	12	)	)	-RRB-
cord-293304-kakxmc14	75	13	as	as	RB
cord-293304-kakxmc14	75	14	well	well	RB
cord-293304-kakxmc14	75	15	as	as	IN
cord-293304-kakxmc14	75	16	the	the	DT
cord-293304-kakxmc14	75	17	cross	cross	NN
cord-293304-kakxmc14	75	18	validated	validate	VBD
cord-293304-kakxmc14	75	19	R	R	NNP
cord-293304-kakxmc14	75	20	2	2	CD
cord-293304-kakxmc14	75	21	,	,	,
cord-293304-kakxmc14	75	22	that	that	RB
cord-293304-kakxmc14	75	23	is	is	RB
cord-293304-kakxmc14	75	24	,	,	,
cord-293304-kakxmc14	75	25	Q	Q	NNP
cord-293304-kakxmc14	75	26	2	2	CD
cord-293304-kakxmc14	75	27	has	have	VBZ
cord-293304-kakxmc14	75	28	to	to	TO
cord-293304-kakxmc14	75	29	be	be	VB
cord-293304-kakxmc14	75	30	close	close	JJ
cord-293304-kakxmc14	76	1	and	and	CC
cord-293304-kakxmc14	76	2	>	>	XX
cord-293304-kakxmc14	76	3	0	0	CD
cord-293304-kakxmc14	76	4	.	.	.
cord-293304-kakxmc14	76	5	6	6	CD
cord-293304-kakxmc14	76	6	.	.	.
cord-293304-kakxmc14	77	1	29,32	29,32	CD
cord-293304-kakxmc14	78	1	The	the	DT
cord-293304-kakxmc14	78	2	model	model	NN
cord-293304-kakxmc14	78	3	was	be	VBD
cord-293304-kakxmc14	78	4	validated	validate	VBN
cord-293304-kakxmc14	78	5	using	use	VBG
cord-293304-kakxmc14	78	6	test	test	NN
cord-293304-kakxmc14	78	7	set	set	VBN
cord-293304-kakxmc14	78	8	,	,	,
cord-293304-kakxmc14	78	9	which	which	WDT
cord-293304-kakxmc14	78	10	was	be	VBD
cord-293304-kakxmc14	78	11	not	not	RB
cord-293304-kakxmc14	78	12	included	include	VBN
cord-293304-kakxmc14	78	13	in	in	IN
cord-293304-kakxmc14	78	14	model	model	NN
cord-293304-kakxmc14	78	15	generation	generation	NN
cord-293304-kakxmc14	78	16	.	.	.
cord-293304-kakxmc14	79	1	29	29	CD
cord-293304-kakxmc14	79	2	,	,	,
cord-293304-kakxmc14	79	3	33	33	CD
cord-293304-kakxmc14	79	4	The	the	DT
cord-293304-kakxmc14	79	5	best	good	JJS
cord-293304-kakxmc14	79	6	model	model	NN
cord-293304-kakxmc14	79	7	was	be	VBD
cord-293304-kakxmc14	79	8	used	use	VBN
cord-293304-kakxmc14	79	9	to	to	TO
cord-293304-kakxmc14	79	10	predict	predict	VB
cord-293304-kakxmc14	79	11	the	the	DT
cord-293304-kakxmc14	79	12	binding	bind	VBG
cord-293304-kakxmc14	79	13	energy	energy	NN
cord-293304-kakxmc14	79	14	of	of	IN
cord-293304-kakxmc14	79	15	novel	novel	JJ
cord-293304-kakxmc14	79	16	set	set	NN
cord-293304-kakxmc14	79	17	of	of	IN
cord-293304-kakxmc14	79	18	compounds	compound	NNS
cord-293304-kakxmc14	79	19	.	.	.
cord-293304-kakxmc14	80	1	All	all	PDT
cord-293304-kakxmc14	80	2	the	the	DT
cord-293304-kakxmc14	80	3	MD	MD	NNP
cord-293304-kakxmc14	80	4	simulations	simulation	NNS
cord-293304-kakxmc14	80	5	were	be	VBD
cord-293304-kakxmc14	80	6	done	do	VBN
cord-293304-kakxmc14	80	7	using	use	VBG
cord-293304-kakxmc14	80	8	the	the	DT
cord-293304-kakxmc14	80	9	NAMD	NAMD	NNP
cord-293304-kakxmc14	80	10	package	package	NN
cord-293304-kakxmc14	80	11	(	(	-LRB-
cord-293304-kakxmc14	80	12	Version	version	NN
cord-293304-kakxmc14	80	13	2.14	2.14	CD
cord-293304-kakxmc14	80	14	)	)	-RRB-
cord-293304-kakxmc14	80	15	developed	develop	VBN
cord-293304-kakxmc14	80	16	by	by	IN
cord-293304-kakxmc14	80	17	the	the	DT
cord-293304-kakxmc14	80	18	Theoretical	Theoretical	NNP
cord-293304-kakxmc14	80	19	and	and	CC
cord-293304-kakxmc14	80	20	Computational	Computational	NNP
cord-293304-kakxmc14	80	21	Biophysics	Biophysics	NNP
cord-293304-kakxmc14	80	22	Group	Group	NNP
cord-293304-kakxmc14	80	23	in	in	IN
cord-293304-kakxmc14	80	24	the	the	DT
cord-293304-kakxmc14	80	25	Beckman	Beckman	NNP
cord-293304-kakxmc14	80	26	Institute	Institute	NNP
cord-293304-kakxmc14	80	27	for	for	IN
cord-293304-kakxmc14	80	28	Advanced	Advanced	NNP
cord-293304-kakxmc14	80	29	Science	Science	NNP
cord-293304-kakxmc14	80	30	and	and	CC
cord-293304-kakxmc14	80	31	Technology	Technology	NNP
cord-293304-kakxmc14	80	32	at	at	IN
cord-293304-kakxmc14	80	33	the	the	DT
cord-293304-kakxmc14	80	34	University	University	NNP
cord-293304-kakxmc14	80	35	of	of	IN
cord-293304-kakxmc14	80	36	Illinois	Illinois	NNP
cord-293304-kakxmc14	80	37	at	at	IN
cord-293304-kakxmc14	80	38	Urbana−Champaign	Urbana−Champaign	NNP
cord-293304-kakxmc14	80	39	34	34	CD
cord-293304-kakxmc14	80	40	with	with	IN
cord-293304-kakxmc14	80	41	the	the	DT
cord-293304-kakxmc14	80	42	CHARMM	CHARMM	NNP
cord-293304-kakxmc14	80	43	36	36	CD
cord-293304-kakxmc14	80	44	force	force	NN
cord-293304-kakxmc14	80	45	field	field	NN
cord-293304-kakxmc14	80	46	.	.	.
cord-293304-kakxmc14	81	1	35	35	CD
cord-293304-kakxmc14	81	2	,	,	,
cord-293304-kakxmc14	81	3	36	36	CD
cord-293304-kakxmc14	82	1	The	the	DT
cord-293304-kakxmc14	82	2	docked	dock	VBN
cord-293304-kakxmc14	82	3	structures	structure	NNS
cord-293304-kakxmc14	82	4	were	be	VBD
cord-293304-kakxmc14	82	5	used	use	VBN
cord-293304-kakxmc14	82	6	as	as	IN
cord-293304-kakxmc14	82	7	the	the	DT
cord-293304-kakxmc14	82	8	initial	initial	JJ
cord-293304-kakxmc14	82	9	coordinates	coordinate	NNS
cord-293304-kakxmc14	82	10	for	for	IN
cord-293304-kakxmc14	82	11	MD	MD	NNP
cord-293304-kakxmc14	82	12	simulations	simulation	NNS
cord-293304-kakxmc14	82	13	.	.	.
cord-293304-kakxmc14	83	1	TIP3P	TIP3P	NNP
cord-293304-kakxmc14	83	2	water	water	NN
cord-293304-kakxmc14	83	3	box	box	NN
cord-293304-kakxmc14	83	4	was	be	VBD
cord-293304-kakxmc14	83	5	used	use	VBN
cord-293304-kakxmc14	83	6	to	to	TO
cord-293304-kakxmc14	83	7	solvate	solvate	VB
cord-293304-kakxmc14	83	8	the	the	DT
cord-293304-kakxmc14	83	9	complex	complex	NN
cord-293304-kakxmc14	83	10	with	with	IN
cord-293304-kakxmc14	83	11	5	5	CD
cord-293304-kakxmc14	83	12	Å	å	NN
cord-293304-kakxmc14	83	13	padding	padding	NN
cord-293304-kakxmc14	83	14	.	.	.
cord-293304-kakxmc14	84	1	The	the	DT
cord-293304-kakxmc14	84	2	solvated	solvated	JJ
cord-293304-kakxmc14	84	3	system	system	NN
cord-293304-kakxmc14	84	4	was	be	VBD
cord-293304-kakxmc14	84	5	minimized	minimize	VBN
cord-293304-kakxmc14	84	6	for	for	IN
cord-293304-kakxmc14	84	7	100	100	CD
cord-293304-kakxmc14	84	8	ps	p	NNS
cord-293304-kakxmc14	84	9	with	with	IN
cord-293304-kakxmc14	84	10	a	a	DT
cord-293304-kakxmc14	84	11	time	time	NN
cord-293304-kakxmc14	84	12	step	step	NN
cord-293304-kakxmc14	84	13	of	of	IN
cord-293304-kakxmc14	84	14	2	2	CD
cord-293304-kakxmc14	84	15	fs	f	NNS
cord-293304-kakxmc14	84	16	.	.	.
cord-293304-kakxmc14	85	1	The	the	DT
cord-293304-kakxmc14	85	2	simulations	simulation	NNS
cord-293304-kakxmc14	85	3	were	be	VBD
cord-293304-kakxmc14	85	4	done	do	VBN
cord-293304-kakxmc14	85	5	with	with	IN
cord-293304-kakxmc14	85	6	Particle	Particle	NNP
cord-293304-kakxmc14	85	7	mesh	mesh	NN
cord-293304-kakxmc14	85	8	Ewald	Ewald	NNP
cord-293304-kakxmc14	85	9	electrostatics	electrostatic	NNS
cord-293304-kakxmc14	85	10	and	and	CC
cord-293304-kakxmc14	85	11	periodic	periodic	JJ
cord-293304-kakxmc14	85	12	boundary	boundary	JJ
cord-293304-kakxmc14	85	13	conditions	condition	NNS
cord-293304-kakxmc14	85	14	.	.	.
cord-293304-kakxmc14	86	1	Atom	atom	NN
cord-293304-kakxmc14	86	2	-	-	HYPH
cord-293304-kakxmc14	86	3	based	base	VBN
cord-293304-kakxmc14	86	4	cutoff	cutoff	NN
cord-293304-kakxmc14	86	5	of	of	IN
cord-293304-kakxmc14	86	6	12	12	CD
cord-293304-kakxmc14	86	7	Å	å	NN
cord-293304-kakxmc14	86	8	was	be	VBD
cord-293304-kakxmc14	86	9	applied	apply	VBN
cord-293304-kakxmc14	86	10	for	for	IN
cord-293304-kakxmc14	86	11	nonbonding	nonbonde	VBG
cord-293304-kakxmc14	86	12	interactions	interaction	NNS
cord-293304-kakxmc14	86	13	.	.	.
cord-293304-kakxmc14	87	1	The	the	DT
cord-293304-kakxmc14	87	2	temperature	temperature	NN
cord-293304-kakxmc14	87	3	and	and	CC
cord-293304-kakxmc14	87	4	pressure	pressure	NN
cord-293304-kakxmc14	87	5	were	be	VBD
cord-293304-kakxmc14	87	6	kept	keep	VBN
cord-293304-kakxmc14	87	7	constant	constant	JJ
cord-293304-kakxmc14	87	8	at	at	IN
cord-293304-kakxmc14	87	9	310	310	CD
cord-293304-kakxmc14	87	10	K	K	NNP
cord-293304-kakxmc14	87	11	and	and	CC
cord-293304-kakxmc14	87	12	1	1	CD
cord-293304-kakxmc14	87	13	atm	atm	NN
cord-293304-kakxmc14	87	14	,	,	,
cord-293304-kakxmc14	87	15	respectively	respectively	RB
cord-293304-kakxmc14	87	16	,	,	,
cord-293304-kakxmc14	87	17	using	use	VBG
cord-293304-kakxmc14	87	18	Langevin	Langevin	NNP
cord-293304-kakxmc14	87	19	dynamics	dynamic	NNS
cord-293304-kakxmc14	87	20	.	.	.
cord-293304-kakxmc14	88	1	The	the	DT
cord-293304-kakxmc14	88	2	system	system	NN
cord-293304-kakxmc14	88	3	was	be	VBD
cord-293304-kakxmc14	88	4	equilibrated	equilibrate	VBN
cord-293304-kakxmc14	88	5	for	for	IN
cord-293304-kakxmc14	88	6	100	100	CD
cord-293304-kakxmc14	88	7	ps	p	NNS
cord-293304-kakxmc14	88	8	followed	follow	VBN
cord-293304-kakxmc14	88	9	by	by	IN
cord-293304-kakxmc14	88	10	a	a	DT
cord-293304-kakxmc14	88	11	production	production	NN
cord-293304-kakxmc14	88	12	simulation	simulation	NN
cord-293304-kakxmc14	88	13	for	for	IN
cord-293304-kakxmc14	88	14	20	20	CD
cord-293304-kakxmc14	88	15	ns	ns	XX
cord-293304-kakxmc14	88	16	using	use	VBG
cord-293304-kakxmc14	88	17	the	the	DT
cord-293304-kakxmc14	88	18	NPT	NPT	NNP
cord-293304-kakxmc14	88	19	ensemble	ensemble	NN
cord-293304-kakxmc14	88	20	.	.	.
cord-293304-kakxmc14	89	1	All	all	PDT
cord-293304-kakxmc14	89	2	the	the	DT
cord-293304-kakxmc14	89	3	preparation	preparation	NN
cord-293304-kakxmc14	89	4	and	and	CC
cord-293304-kakxmc14	89	5	analysis	analysis	NN
cord-293304-kakxmc14	89	6	steps	step	NNS
cord-293304-kakxmc14	89	7	were	be	VBD
cord-293304-kakxmc14	89	8	done	do	VBN
cord-293304-kakxmc14	89	9	using	use	VBG
cord-293304-kakxmc14	89	10	the	the	DT
cord-293304-kakxmc14	89	11	VMD	VMD	NNP
cord-293304-kakxmc14	89	12	package	package	NN
cord-293304-kakxmc14	89	13	1.9.3	1.9.3	CD
cord-293304-kakxmc14	89	14	(	(	-LRB-
cord-293304-kakxmc14	89	15	available	available	JJ
cord-293304-kakxmc14	89	16	at	at	IN
cord-293304-kakxmc14	89	17	http://www	http://www	NNP
cord-293304-kakxmc14	89	18	.	.	.
cord-293304-kakxmc14	90	1	ks.uiuc.edu/Research/vmd/	ks.uiuc.edu/Research/vmd/	NNP
cord-293304-kakxmc14	90	2	)	)	-RRB-
cord-293304-kakxmc14	91	1	(	(	-LRB-
cord-293304-kakxmc14	91	2	see	see	VB
cord-293304-kakxmc14	91	3	Figure	Figure	NNP
cord-293304-kakxmc14	91	4	2	2	CD
cord-293304-kakxmc14	91	5	)	)	-RRB-
cord-293304-kakxmc14	91	6	.	.	.
cord-293304-kakxmc14	92	1	37	37	CD
cord-293304-kakxmc14	92	2	 	 	_SP
cord-293304-kakxmc14	92	3	Being	be	VBG
cord-293304-kakxmc14	92	4	an	an	DT
cord-293304-kakxmc14	92	5	inevitable	inevitable	JJ
cord-293304-kakxmc14	92	6	enzyme	enzyme	NN
cord-293304-kakxmc14	92	7	for	for	IN
cord-293304-kakxmc14	92	8	replication	replication	NN
cord-293304-kakxmc14	92	9	and	and	CC
cord-293304-kakxmc14	92	10	transcription	transcription	NN
cord-293304-kakxmc14	92	11	of	of	IN
cord-293304-kakxmc14	92	12	the	the	DT
cord-293304-kakxmc14	92	13	virus	virus	NN
cord-293304-kakxmc14	92	14	,	,	,
cord-293304-kakxmc14	92	15	the	the	DT
cord-293304-kakxmc14	92	16	3-chymotrypsin	3-chymotrypsin	CD
cord-293304-kakxmc14	92	17	-	-	HYPH
cord-293304-kakxmc14	92	18	like	like	IN
cord-293304-kakxmc14	92	19	-	-	HYPH
cord-293304-kakxmc14	92	20	cysteine	cysteine	NN
cord-293304-kakxmc14	92	21	protease	protease	NN
cord-293304-kakxmc14	92	22	(	(	-LRB-
cord-293304-kakxmc14	92	23	3CL	3CL	NNP
cord-293304-kakxmc14	92	24	pro	pro	JJ
cord-293304-kakxmc14	92	25	)	)	-RRB-
cord-293304-kakxmc14	92	26	having	have	VBG
cord-293304-kakxmc14	92	27	PDB	PDB	NNP
cord-293304-kakxmc14	92	28	ID	ID	NNP
cord-293304-kakxmc14	92	29	6LU7	6lu7	CD
cord-293304-kakxmc14	92	30	was	be	VBD
cord-293304-kakxmc14	92	31	retrieved	retrieve	VBN
cord-293304-kakxmc14	92	32	from	from	IN
cord-293304-kakxmc14	92	33	RCSB	RCSB	NNP
cord-293304-kakxmc14	92	34	PDB	PDB	NNP
cord-293304-kakxmc14	92	35	and	and	CC
cord-293304-kakxmc14	92	36	characterized	characterize	VBN
cord-293304-kakxmc14	92	37	by	by	IN
cord-293304-kakxmc14	92	38	primary	primary	JJ
cord-293304-kakxmc14	92	39	and	and	CC
cord-293304-kakxmc14	92	40	secondary	secondary	JJ
cord-293304-kakxmc14	92	41	structure	structure	NN
cord-293304-kakxmc14	92	42	analysis	analysis	NN
cord-293304-kakxmc14	92	43	as	as	IN
cord-293304-kakxmc14	92	44	shown	show	VBN
cord-293304-kakxmc14	92	45	in	in	IN
cord-293304-kakxmc14	92	46	Table	Table	NNP
cord-293304-kakxmc14	92	47	1	1	CD
cord-293304-kakxmc14	92	48	.	.	.
cord-293304-kakxmc14	93	1	The	the	DT
cord-293304-kakxmc14	93	2	pI	pI	NNP
cord-293304-kakxmc14	93	3	value	value	NN
cord-293304-kakxmc14	93	4	(	(	-LRB-
cord-293304-kakxmc14	93	5	isoelectric	isoelectric	JJ
cord-293304-kakxmc14	93	6	point	point	NN
cord-293304-kakxmc14	93	7	)	)	-RRB-
cord-293304-kakxmc14	93	8	of	of	IN
cord-293304-kakxmc14	93	9	5.95	5.95	CD
cord-293304-kakxmc14	93	10	shows	show	VBZ
cord-293304-kakxmc14	93	11	the	the	DT
cord-293304-kakxmc14	93	12	slightly	slightly	RB
cord-293304-kakxmc14	93	13	acidic	acidic	JJ
cord-293304-kakxmc14	93	14	nature	nature	NN
cord-293304-kakxmc14	93	15	of	of	IN
cord-293304-kakxmc14	93	16	the	the	DT
cord-293304-kakxmc14	93	17	protein	protein	NN
cord-293304-kakxmc14	93	18	.	.	.
cord-293304-kakxmc14	94	1	The	the	DT
cord-293304-kakxmc14	94	2	aliphatic	aliphatic	JJ
cord-293304-kakxmc14	94	3	index	index	NN
cord-293304-kakxmc14	94	4	(	(	-LRB-
cord-293304-kakxmc14	94	5	AI	AI	NNP
cord-293304-kakxmc14	94	6	)	)	-RRB-
cord-293304-kakxmc14	94	7	is	be	VBZ
cord-293304-kakxmc14	94	8	a	a	DT
cord-293304-kakxmc14	94	9	measure	measure	NN
cord-293304-kakxmc14	94	10	of	of	IN
cord-293304-kakxmc14	94	11	the	the	DT
cord-293304-kakxmc14	94	12	relative	relative	JJ
cord-293304-kakxmc14	94	13	volume	volume	NN
cord-293304-kakxmc14	94	14	occupied	occupy	VBN
cord-293304-kakxmc14	94	15	by	by	IN
cord-293304-kakxmc14	94	16	the	the	DT
cord-293304-kakxmc14	94	17	side	side	NN
cord-293304-kakxmc14	94	18	chains	chain	NNS
cord-293304-kakxmc14	94	19	Ala	Ala	NNP
cord-293304-kakxmc14	94	20	,	,	,
cord-293304-kakxmc14	94	21	Leu	Leu	NNP
cord-293304-kakxmc14	94	22	,	,	,
cord-293304-kakxmc14	94	23	Ile	Ile	NNP
cord-293304-kakxmc14	94	24	,	,	,
cord-293304-kakxmc14	94	25	and	and	CC
cord-293304-kakxmc14	94	26	Val	Val	NNP
cord-293304-kakxmc14	94	27	,	,	,
cord-293304-kakxmc14	94	28	which	which	WDT
cord-293304-kakxmc14	94	29	are	be	VBP
cord-293304-kakxmc14	94	30	the	the	DT
cord-293304-kakxmc14	94	31	aliphatic	aliphatic	JJ
cord-293304-kakxmc14	94	32	residues	residue	NNS
cord-293304-kakxmc14	94	33	in	in	IN
cord-293304-kakxmc14	94	34	a	a	DT
cord-293304-kakxmc14	94	35	protein	protein	NN
cord-293304-kakxmc14	94	36	.	.	.
cord-293304-kakxmc14	95	1	High	high	JJ
cord-293304-kakxmc14	95	2	AI	ai	NN
cord-293304-kakxmc14	95	3	ranging	range	VBG
cord-293304-kakxmc14	95	4	from	from	IN
cord-293304-kakxmc14	95	5	66.5	66.5	CD
cord-293304-kakxmc14	95	6	to	to	IN
cord-293304-kakxmc14	95	7	84.33	84.33	CD
cord-293304-kakxmc14	95	8	implies	imply	VBZ
cord-293304-kakxmc14	95	9	high	high	JJ
cord-293304-kakxmc14	95	10	thermal	thermal	JJ
cord-293304-kakxmc14	95	11	stability	stability	NN
cord-293304-kakxmc14	95	12	and	and	CC
cord-293304-kakxmc14	95	13	hydrophobicity	hydrophobicity	NN
cord-293304-kakxmc14	95	14	,	,	,
cord-293304-kakxmc14	95	15	which	which	WDT
cord-293304-kakxmc14	95	16	help	help	VBP
cord-293304-kakxmc14	95	17	it	-PRON-	PRP
cord-293304-kakxmc14	95	18	for	for	IN
cord-293304-kakxmc14	95	19	membrane	membrane	NN
cord-293304-kakxmc14	95	20	penetration	penetration	NN
cord-293304-kakxmc14	95	21	in	in	IN
cord-293304-kakxmc14	95	22	biological	biological	JJ
cord-293304-kakxmc14	95	23	system	system	NN
cord-293304-kakxmc14	95	24	.	.	.
cord-293304-kakxmc14	96	1	39	39	CD
cord-293304-kakxmc14	96	2	,	,	,
cord-293304-kakxmc14	96	3	40	40	CD
cord-293304-kakxmc14	97	1	The	the	DT
cord-293304-kakxmc14	97	2	value	value	NN
cord-293304-kakxmc14	97	3	for	for	IN
cord-293304-kakxmc14	97	4	grand	grand	JJ
cord-293304-kakxmc14	97	5	average	average	NN
cord-293304-kakxmc14	97	6	of	of	IN
cord-293304-kakxmc14	97	7	hydropathy	hydropathy	NNP
cord-293304-kakxmc14	97	8	(	(	-LRB-
cord-293304-kakxmc14	97	9	GRAVY	GRAVY	NNP
cord-293304-kakxmc14	97	10	)	)	-RRB-
cord-293304-kakxmc14	97	11	indicates	indicate	VBZ
cord-293304-kakxmc14	97	12	the	the	DT
cord-293304-kakxmc14	97	13	hydrophilicity	hydrophilicity	NN
cord-293304-kakxmc14	97	14	of	of	IN
cord-293304-kakxmc14	97	15	the	the	DT
cord-293304-kakxmc14	97	16	protein	protein	NN
cord-293304-kakxmc14	97	17	.	.	.
cord-293304-kakxmc14	98	1	40	40	CD
cord-293304-kakxmc14	99	1	The	the	DT
cord-293304-kakxmc14	99	2	GRAVY	gravy	NN
cord-293304-kakxmc14	99	3	value	value	NN
cord-293304-kakxmc14	99	4	of	of	IN
cord-293304-kakxmc14	99	5	−0.019	−0.019	NN
cord-293304-kakxmc14	99	6	,	,	,
cord-293304-kakxmc14	99	7	which	which	WDT
cord-293304-kakxmc14	99	8	is	be	VBZ
cord-293304-kakxmc14	99	9	close	close	JJ
cord-293304-kakxmc14	99	10	to	to	IN
cord-293304-kakxmc14	99	11	zero	zero	CD
cord-293304-kakxmc14	99	12	,	,	,
cord-293304-kakxmc14	99	13	shows	show	VBZ
cord-293304-kakxmc14	99	14	that	that	IN
cord-293304-kakxmc14	99	15	the	the	DT
cord-293304-kakxmc14	99	16	protein	protein	NN
cord-293304-kakxmc14	99	17	is	be	VBZ
cord-293304-kakxmc14	99	18	hydrophobic	hydrophobic	JJ
cord-293304-kakxmc14	99	19	.	.	.
cord-293304-kakxmc14	100	1	Instability	instability	NN
cord-293304-kakxmc14	100	2	index	index	NN
cord-293304-kakxmc14	100	3	<	<	XX
cord-293304-kakxmc14	100	4	40	40	CD
cord-293304-kakxmc14	100	5	shows	show	VBZ
cord-293304-kakxmc14	100	6	that	that	IN
cord-293304-kakxmc14	100	7	in	in	IN
cord-293304-kakxmc14	100	8	vivo	vivo	NN
cord-293304-kakxmc14	100	9	half	half	JJ
cord-293304-kakxmc14	100	10	-	-	HYPH
cord-293304-kakxmc14	100	11	life	life	NN
cord-293304-kakxmc14	100	12	is	be	VBZ
cord-293304-kakxmc14	101	1	greater	great	JJR
cord-293304-kakxmc14	101	2	than	than	IN
cord-293304-kakxmc14	101	3	60	60	CD
cord-293304-kakxmc14	101	4	h	h	NN
cord-293304-kakxmc14	101	5	,	,	,
cord-293304-kakxmc14	101	6	which	which	WDT
cord-293304-kakxmc14	101	7	indicates	indicate	VBZ
cord-293304-kakxmc14	101	8	the	the	DT
cord-293304-kakxmc14	101	9	stability	stability	NN
cord-293304-kakxmc14	101	10	of	of	IN
cord-293304-kakxmc14	101	11	the	the	DT
cord-293304-kakxmc14	101	12	protein	protein	NN
cord-293304-kakxmc14	101	13	.	.	.
cord-293304-kakxmc14	102	1	41	41	CD
cord-293304-kakxmc14	103	1	,	,	,
cord-293304-kakxmc14	103	2	39	39	CD
cord-293304-kakxmc14	104	1	All	all	PDT
cord-293304-kakxmc14	104	2	the	the	DT
cord-293304-kakxmc14	104	3	parameters	parameter	NNS
cord-293304-kakxmc14	104	4	show	show	VBP
cord-293304-kakxmc14	104	5	that	that	IN
cord-293304-kakxmc14	104	6	the	the	DT
cord-293304-kakxmc14	104	7	6LU7	6lu7	CD
cord-293304-kakxmc14	104	8	is	be	VBZ
cord-293304-kakxmc14	104	9	a	a	DT
cord-293304-kakxmc14	104	10	stable	stable	JJ
cord-293304-kakxmc14	104	11	,	,	,
cord-293304-kakxmc14	104	12	hydrophobic	hydrophobic	JJ
cord-293304-kakxmc14	104	13	protein	protein	NN
cord-293304-kakxmc14	104	14	.	.	.
cord-293304-kakxmc14	105	1	The	the	DT
cord-293304-kakxmc14	105	2	6LU7	6lu7	CD
cord-293304-kakxmc14	105	3	protein	protein	NN
cord-293304-kakxmc14	105	4	consists	consist	VBZ
cord-293304-kakxmc14	105	5	of	of	IN
cord-293304-kakxmc14	105	6	three	three	CD
cord-293304-kakxmc14	105	7	domains	domain	NNS
cord-293304-kakxmc14	105	8	in	in	IN
cord-293304-kakxmc14	105	9	which	which	WDT
cord-293304-kakxmc14	105	10	the	the	DT
cord-293304-kakxmc14	105	11	catalytically	catalytically	RB
cord-293304-kakxmc14	105	12	active	active	JJ
cord-293304-kakxmc14	105	13	site	site	NN
cord-293304-kakxmc14	105	14	is	be	VBZ
cord-293304-kakxmc14	105	15	present	present	JJ
cord-293304-kakxmc14	105	16	between	between	IN
cord-293304-kakxmc14	105	17	Domain	Domain	NNP
cord-293304-kakxmc14	105	18	I	I	NNP
cord-293304-kakxmc14	105	19	and	and	CC
cord-293304-kakxmc14	105	20	II	II	NNP
cord-293304-kakxmc14	105	21	.	.	.
cord-293304-kakxmc14	106	1	Figure	figure	NN
cord-293304-kakxmc14	106	2	S1	s1	NN
cord-293304-kakxmc14	106	3	(	(	-LRB-
cord-293304-kakxmc14	106	4	Supporting	support	VBG
cord-293304-kakxmc14	106	5	Information	information	NN
cord-293304-kakxmc14	106	6	)	)	-RRB-
cord-293304-kakxmc14	106	7	shows	show	VBZ
cord-293304-kakxmc14	106	8	the	the	DT
cord-293304-kakxmc14	106	9	domains	domain	NNS
cord-293304-kakxmc14	106	10	and	and	CC
cord-293304-kakxmc14	106	11	active	active	JJ
cord-293304-kakxmc14	106	12	site	site	NN
cord-293304-kakxmc14	106	13	of	of	IN
cord-293304-kakxmc14	106	14	6LU7	6lu7	CD
cord-293304-kakxmc14	106	15	protein	protein	NN
cord-293304-kakxmc14	106	16	bound	bind	VBN
cord-293304-kakxmc14	106	17	with	with	IN
cord-293304-kakxmc14	106	18	its	-PRON-	PRP$
cord-293304-kakxmc14	106	19	cocrystallized	cocrystallize	VBN
cord-293304-kakxmc14	106	20	inhibitor	inhibitor	NN
cord-293304-kakxmc14	106	21	N3	n3	NN
cord-293304-kakxmc14	106	22	.	.	.
cord-293304-kakxmc14	107	1	10,42	10,42	CD
cord-293304-kakxmc14	108	1	The	the	DT
cord-293304-kakxmc14	108	2	antimalarial	antimalarial	JJ
cord-293304-kakxmc14	108	3	drugs	drug	NNS
cord-293304-kakxmc14	108	4	chloroquine	chloroquine	NN
cord-293304-kakxmc14	108	5	(	(	-LRB-
cord-293304-kakxmc14	108	6	CQ	CQ	NNP
cord-293304-kakxmc14	108	7	)	)	-RRB-
cord-293304-kakxmc14	108	8	and	and	CC
cord-293304-kakxmc14	108	9	its	-PRON-	PRP$
cord-293304-kakxmc14	108	10	hydroxy	hydroxy	NN
cord-293304-kakxmc14	108	11	analog	analog	NN
cord-293304-kakxmc14	108	12	hydroxychloroquine	hydroxychloroquine	NNP
cord-293304-kakxmc14	108	13	(	(	-LRB-
cord-293304-kakxmc14	108	14	HCQ	HCQ	NNP
cord-293304-kakxmc14	108	15	)	)	-RRB-
cord-293304-kakxmc14	108	16	are	be	VBP
cord-293304-kakxmc14	108	17	currently	currently	RB
cord-293304-kakxmc14	108	18	used	use	VBN
cord-293304-kakxmc14	108	19	as	as	IN
cord-293304-kakxmc14	108	20	drugs	drug	NNS
cord-293304-kakxmc14	108	21	for	for	IN
cord-293304-kakxmc14	108	22	the	the	DT
cord-293304-kakxmc14	108	23	treatment	treatment	NN
cord-293304-kakxmc14	108	24	of	of	IN
cord-293304-kakxmc14	108	25	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	108	26	.	.	NNP
cord-293304-kakxmc14	108	27	13	13	CD
cord-293304-kakxmc14	108	28	,	,	,
cord-293304-kakxmc14	108	29	17	17	CD
cord-293304-kakxmc14	108	30	To	to	TO
cord-293304-kakxmc14	108	31	compare	compare	VB
cord-293304-kakxmc14	108	32	its	-PRON-	PRP$
cord-293304-kakxmc14	108	33	efficiency	efficiency	NN
cord-293304-kakxmc14	108	34	as	as	IN
cord-293304-kakxmc14	108	35	an	an	DT
cord-293304-kakxmc14	108	36	anti	anti	JJ
cord-293304-kakxmc14	108	37	-	-	JJ
cord-293304-kakxmc14	108	38	COVID-19	covid-19	JJ
cord-293304-kakxmc14	108	39	drug	drug	NN
cord-293304-kakxmc14	108	40	to	to	IN
cord-293304-kakxmc14	108	41	that	that	DT
cord-293304-kakxmc14	108	42	of	of	IN
cord-293304-kakxmc14	108	43	an	an	DT
cord-293304-kakxmc14	108	44	antimalarial	antimalarial	JJ
cord-293304-kakxmc14	108	45	drug	drug	NN
cord-293304-kakxmc14	108	46	,	,	,
cord-293304-kakxmc14	108	47	docking	docking	NN
cord-293304-kakxmc14	108	48	studies	study	NNS
cord-293304-kakxmc14	108	49	were	be	VBD
cord-293304-kakxmc14	108	50	carried	carry	VBN
cord-293304-kakxmc14	108	51	out	out	RP
cord-293304-kakxmc14	108	52	for	for	IN
cord-293304-kakxmc14	108	53	both	both	DT
cord-293304-kakxmc14	108	54	targets	target	NNS
cord-293304-kakxmc14	108	55	,	,	,
cord-293304-kakxmc14	108	56	3CL	3CL	NNP
cord-293304-kakxmc14	108	57	pro	pro	JJ
cord-293304-kakxmc14	108	58	and	and	CC
cord-293304-kakxmc14	108	59	PfDHFR	PfDHFR	NNP
cord-293304-kakxmc14	108	60	-	-	HYPH
cord-293304-kakxmc14	108	61	TS	TS	NNP
cord-293304-kakxmc14	108	62	.	.	.
cord-293304-kakxmc14	109	1	Plasmodium	plasmodium	NN
cord-293304-kakxmc14	109	2	falciparum	falciparum	NN
cord-293304-kakxmc14	109	3	dihydrofolate	dihydrofolate	NNP
cord-293304-kakxmc14	109	4	reductase	reductase	NN
cord-293304-kakxmc14	109	5	thymidylate	thymidylate	NNP
cord-293304-kakxmc14	110	1	synthase	synthase	NN
cord-293304-kakxmc14	111	1	(	(	-LRB-
cord-293304-kakxmc14	111	2	PfDHFR	PfDHFR	NNP
cord-293304-kakxmc14	111	3	-	-	HYPH
cord-293304-kakxmc14	111	4	TS	TS	NNP
cord-293304-kakxmc14	111	5	)	)	-RRB-
cord-293304-kakxmc14	111	6	is	be	VBZ
cord-293304-kakxmc14	111	7	one	one	CD
cord-293304-kakxmc14	111	8	of	of	IN
cord-293304-kakxmc14	111	9	the	the	DT
cord-293304-kakxmc14	111	10	important	important	JJ
cord-293304-kakxmc14	111	11	targets	target	NNS
cord-293304-kakxmc14	111	12	for	for	IN
cord-293304-kakxmc14	111	13	antimalarial	antimalarial	JJ
cord-293304-kakxmc14	111	14	drugs	drug	NNS
cord-293304-kakxmc14	111	15	43	43	CD
cord-293304-kakxmc14	111	16	,	,	,
cord-293304-kakxmc14	111	17	44	44	CD
cord-293304-kakxmc14	112	1	(	(	-LRB-
cord-293304-kakxmc14	112	2	Supplementary	supplementary	JJ
cord-293304-kakxmc14	112	3	Table	Table	NNP
cord-293304-kakxmc14	112	4	S1	S1	NNP
cord-293304-kakxmc14	112	5	)	)	-RRB-
cord-293304-kakxmc14	112	6	.	.	.
cord-293304-kakxmc14	113	1	It	-PRON-	PRP
cord-293304-kakxmc14	113	2	was	be	VBD
cord-293304-kakxmc14	113	3	identified	identify	VBN
cord-293304-kakxmc14	113	4	that	that	IN
cord-293304-kakxmc14	113	5	for	for	IN
cord-293304-kakxmc14	113	6	both	both	CC
cord-293304-kakxmc14	113	7	the	the	DT
cord-293304-kakxmc14	113	8	targets	target	NNS
cord-293304-kakxmc14	113	9	HCQ	HCQ	NNP
cord-293304-kakxmc14	113	10	has	have	VBZ
cord-293304-kakxmc14	113	11	lower	low	JJR
cord-293304-kakxmc14	113	12	binding	bind	VBG
cord-293304-kakxmc14	113	13	energy	energy	NN
cord-293304-kakxmc14	113	14	owing	owe	VBG
cord-293304-kakxmc14	113	15	to	to	IN
cord-293304-kakxmc14	113	16	its	-PRON-	PRP$
cord-293304-kakxmc14	113	17	higher	high	JJR
cord-293304-kakxmc14	113	18	binding	bind	VBG
cord-293304-kakxmc14	113	19	affinity	affinity	NN
cord-293304-kakxmc14	113	20	to	to	IN
cord-293304-kakxmc14	113	21	the	the	DT
cord-293304-kakxmc14	113	22	protein	protein	NN
cord-293304-kakxmc14	113	23	.	.	.
cord-293304-kakxmc14	114	1	Both	both	DT
cord-293304-kakxmc14	114	2	the	the	DT
cord-293304-kakxmc14	114	3	drugs	drug	NNS
cord-293304-kakxmc14	114	4	are	be	VBP
cord-293304-kakxmc14	114	5	more	more	RBR
cord-293304-kakxmc14	114	6	active	active	JJ
cord-293304-kakxmc14	114	7	on	on	IN
cord-293304-kakxmc14	114	8	PfDHFR	PfDHFR	NNP
cord-293304-kakxmc14	114	9	-	-	HYPH
cord-293304-kakxmc14	114	10	TS	TS	NNP
cord-293304-kakxmc14	114	11	than	than	IN
cord-293304-kakxmc14	114	12	3CL	3CL	NNP
cord-293304-kakxmc14	114	13	pro	pro	NN
cord-293304-kakxmc14	114	14	.	.	.
cord-293304-kakxmc14	115	1	The	the	DT
cord-293304-kakxmc14	115	2	2D	2d	NN
cord-293304-kakxmc14	115	3	interaction	interaction	NN
cord-293304-kakxmc14	115	4	diagrams	diagram	NNS
cord-293304-kakxmc14	115	5	and	and	CC
cord-293304-kakxmc14	115	6	docked	dock	VBN
cord-293304-kakxmc14	115	7	poses	pose	NNS
cord-293304-kakxmc14	115	8	of	of	IN
cord-293304-kakxmc14	115	9	CQ	CQ	NNP
cord-293304-kakxmc14	115	10	and	and	CC
cord-293304-kakxmc14	115	11	HCQ	HCQ	NNP
cord-293304-kakxmc14	115	12	with	with	IN
cord-293304-kakxmc14	115	13	the	the	DT
cord-293304-kakxmc14	115	14	target	target	NN
cord-293304-kakxmc14	115	15	3CL	3cl	CD
cord-293304-kakxmc14	115	16	pro	pro	NN
cord-293304-kakxmc14	115	17	are	be	VBP
cord-293304-kakxmc14	115	18	given	give	VBN
cord-293304-kakxmc14	115	19	in	in	IN
cord-293304-kakxmc14	115	20	Figures	figure	NNS
cord-293304-kakxmc14	115	21	S2	S2	NNP
cord-293304-kakxmc14	115	22	and	and	CC
cord-293304-kakxmc14	115	23	S3	S3	NNP
cord-293304-kakxmc14	115	24	,	,	,
cord-293304-kakxmc14	115	25	respectively	respectively	RB
cord-293304-kakxmc14	115	26	.	.	.
cord-293304-kakxmc14	116	1	HCQ	HCQ	NNP
cord-293304-kakxmc14	116	2	fits	fit	VBZ
cord-293304-kakxmc14	116	3	more	more	RBR
cord-293304-kakxmc14	116	4	perfectly	perfectly	RB
cord-293304-kakxmc14	116	5	to	to	IN
cord-293304-kakxmc14	116	6	the	the	DT
cord-293304-kakxmc14	116	7	active	active	JJ
cord-293304-kakxmc14	116	8	site	site	NN
cord-293304-kakxmc14	116	9	of	of	IN
cord-293304-kakxmc14	116	10	the	the	DT
cord-293304-kakxmc14	116	11	target	target	NN
cord-293304-kakxmc14	116	12	than	than	IN
cord-293304-kakxmc14	116	13	CQ	CQ	NNP
cord-293304-kakxmc14	116	14	,	,	,
cord-293304-kakxmc14	116	15	and	and	CC
cord-293304-kakxmc14	116	16	hence	hence	RB
cord-293304-kakxmc14	116	17	,	,	,
cord-293304-kakxmc14	116	18	HCQ	HCQ	NNP
cord-293304-kakxmc14	116	19	has	have	VBZ
cord-293304-kakxmc14	116	20	high	high	JJ
cord-293304-kakxmc14	116	21	negative	negative	JJ
cord-293304-kakxmc14	116	22	binding	bind	VBG
cord-293304-kakxmc14	116	23	energy	energy	NN
cord-293304-kakxmc14	116	24	,	,	,
cord-293304-kakxmc14	116	25	which	which	WDT
cord-293304-kakxmc14	116	26	imparts	impart	VBZ
cord-293304-kakxmc14	116	27	more	more	JJR
cord-293304-kakxmc14	116	28	stability	stability	NN
cord-293304-kakxmc14	116	29	to	to	IN
cord-293304-kakxmc14	116	30	the	the	DT
cord-293304-kakxmc14	116	31	docked	dock	VBN
cord-293304-kakxmc14	116	32	complex	complex	NN
cord-293304-kakxmc14	116	33	(	(	-LRB-
cord-293304-kakxmc14	116	34	Supplementary	supplementary	JJ
cord-293304-kakxmc14	116	35	Figure	figure	NN
cord-293304-kakxmc14	116	36	S3	s3	NN
cord-293304-kakxmc14	116	37	)	)	-RRB-
cord-293304-kakxmc14	116	38	.	.	.
cord-293304-kakxmc14	117	1	CQ	CQ	NNP
cord-293304-kakxmc14	117	2	forms	form	VBZ
cord-293304-kakxmc14	117	3	three	three	CD
cord-293304-kakxmc14	117	4	hydrogen	hydrogen	NN
cord-293304-kakxmc14	117	5	bonds	bond	NNS
cord-293304-kakxmc14	117	6	with	with	IN
cord-293304-kakxmc14	117	7	Gly143	gly143	CD
cord-293304-kakxmc14	117	8	,	,	,
cord-293304-kakxmc14	117	9	Cys145	cys145	UH
cord-293304-kakxmc14	117	10	,	,	,
cord-293304-kakxmc14	117	11	and	and	CC
cord-293304-kakxmc14	117	12	His164	His164	NNP
cord-293304-kakxmc14	117	13	;	;	:
cord-293304-kakxmc14	117	14	van	van	NNP
cord-293304-kakxmc14	117	15	der	der	NNP
cord-293304-kakxmc14	117	16	Waals	Waals	NNP
cord-293304-kakxmc14	117	17	interaction	interaction	NN
cord-293304-kakxmc14	117	18	with	with	IN
cord-293304-kakxmc14	117	19	Asn142	Asn142	.
cord-293304-kakxmc14	118	1	and	and	CC
cord-293304-kakxmc14	118	2	Gln189	gln189	ADD
cord-293304-kakxmc14	118	3	;	;	:
cord-293304-kakxmc14	118	4	πalkyl	πalkyl	NNP
cord-293304-kakxmc14	118	5	interaction	interaction	NN
cord-293304-kakxmc14	118	6	with	with	IN
cord-293304-kakxmc14	118	7	His163	his163	CD
cord-293304-kakxmc14	118	8	;	;	:
cord-293304-kakxmc14	118	9	and	and	CC
cord-293304-kakxmc14	118	10	two	two	CD
cord-293304-kakxmc14	118	11	π	π	NN
cord-293304-kakxmc14	118	12	-	-	HYPH
cord-293304-kakxmc14	118	13	donor	donor	NN
cord-293304-kakxmc14	118	14	hydrogen	hydrogen	NN
cord-293304-kakxmc14	118	15	bond	bond	NN
cord-293304-kakxmc14	118	16	interactions	interaction	NNS
cord-293304-kakxmc14	118	17	with	with	IN
cord-293304-kakxmc14	118	18	the	the	DT
cord-293304-kakxmc14	118	19	−SH	−sh	CD
cord-293304-kakxmc14	118	20	group	group	NNP
cord-293304-kakxmc14	118	21	of	of	IN
cord-293304-kakxmc14	118	22	Cys145	Cys145	NNP
cord-293304-kakxmc14	118	23	at	at	IN
cord-293304-kakxmc14	118	24	distances	distance	NNS
cord-293304-kakxmc14	118	25	3.78	3.78	CD
cord-293304-kakxmc14	118	26	Å	å	NN
cord-293304-kakxmc14	118	27	,	,	,
cord-293304-kakxmc14	118	28	5.16	5.16	CD
cord-293304-kakxmc14	118	29	Å	å	NN
cord-293304-kakxmc14	118	30	,	,	,
cord-293304-kakxmc14	118	31	5.31	5.31	CD
cord-293304-kakxmc14	118	32	Å	å	NN
cord-293304-kakxmc14	118	33	,	,	,
cord-293304-kakxmc14	118	34	4.30	4.30	CD
cord-293304-kakxmc14	118	35	Å	å	NN
cord-293304-kakxmc14	118	36	,	,	,
cord-293304-kakxmc14	118	37	5.10	5.10	CD
cord-293304-kakxmc14	118	38	Å	å	NN
cord-293304-kakxmc14	118	39	,	,	,
cord-293304-kakxmc14	118	40	6.63	6.63	CD
cord-293304-kakxmc14	118	41	Å	å	NN
cord-293304-kakxmc14	118	42	,	,	,
cord-293304-kakxmc14	118	43	4.93	4.93	CD
cord-293304-kakxmc14	118	44	Å	å	NN
cord-293304-kakxmc14	118	45	,	,	,
cord-293304-kakxmc14	118	46	and	and	CC
cord-293304-kakxmc14	118	47	4.95	4.95	CD
cord-293304-kakxmc14	118	48	Å	å	NN
cord-293304-kakxmc14	118	49	,	,	,
cord-293304-kakxmc14	118	50	respectively	respectively	RB
cord-293304-kakxmc14	118	51	(	(	-LRB-
cord-293304-kakxmc14	118	52	Supplementary	supplementary	JJ
cord-293304-kakxmc14	118	53	Figure	figure	NN
cord-293304-kakxmc14	118	54	S2a	s2a	NN
cord-293304-kakxmc14	118	55	,	,	,
cord-293304-kakxmc14	118	56	Table	table	NN
cord-293304-kakxmc14	118	57	2	2	CD
cord-293304-kakxmc14	118	58	)	)	-RRB-
cord-293304-kakxmc14	118	59	.	.	.
cord-293304-kakxmc14	119	1	The	the	DT
cord-293304-kakxmc14	119	2	Cys145-His41	cys145-his41	NN
cord-293304-kakxmc14	119	3	diad	diad	NNP
cord-293304-kakxmc14	119	4	is	be	VBZ
cord-293304-kakxmc14	119	5	blocked	block	VBN
cord-293304-kakxmc14	119	6	by	by	IN
cord-293304-kakxmc14	119	7	these	these	DT
cord-293304-kakxmc14	119	8	interactions	interaction	NNS
cord-293304-kakxmc14	119	9	.	.	.
cord-293304-kakxmc14	120	1	The	the	DT
cord-293304-kakxmc14	120	2	interaction	interaction	NN
cord-293304-kakxmc14	120	3	of	of	IN
cord-293304-kakxmc14	120	4	alkyl	alkyl	NNP
cord-293304-kakxmc14	120	5	group	group	NN
cord-293304-kakxmc14	120	6	of	of	IN
cord-293304-kakxmc14	120	7	the	the	DT
cord-293304-kakxmc14	120	8	CQ	CQ	NNP
cord-293304-kakxmc14	120	9	with	with	IN
cord-293304-kakxmc14	120	10	the	the	DT
cord-293304-kakxmc14	120	11	π	π	NN
cord-293304-kakxmc14	120	12	-	-	HYPH
cord-293304-kakxmc14	120	13	cloud	cloud	NN
cord-293304-kakxmc14	120	14	of	of	IN
cord-293304-kakxmc14	120	15	imidazole	imidazole	JJ
cord-293304-kakxmc14	120	16	ring	ring	NN
cord-293304-kakxmc14	120	17	of	of	IN
cord-293304-kakxmc14	120	18	histidine	histidine	NN
cord-293304-kakxmc14	120	19	may	may	MD
cord-293304-kakxmc14	120	20	disturb	disturb	VB
cord-293304-kakxmc14	120	21	the	the	DT
cord-293304-kakxmc14	120	22	delocalization	delocalization	NN
cord-293304-kakxmc14	120	23	of	of	IN
cord-293304-kakxmc14	120	24	π	π	CD
cord-293304-kakxmc14	120	25	electrons	electron	NNS
cord-293304-kakxmc14	120	26	.	.	.
cord-293304-kakxmc14	121	1	The	the	DT
cord-293304-kakxmc14	121	2	basicity	basicity	NN
cord-293304-kakxmc14	121	3	of	of	IN
cord-293304-kakxmc14	121	4	the	the	DT
cord-293304-kakxmc14	121	5	imidazole	imidazole	JJ
cord-293304-kakxmc14	121	6	ring	ring	NN
cord-293304-kakxmc14	121	7	is	be	VBZ
cord-293304-kakxmc14	121	8	due	due	JJ
cord-293304-kakxmc14	121	9	to	to	IN
cord-293304-kakxmc14	121	10	the	the	DT
cord-293304-kakxmc14	121	11	resonance	resonance	NN
cord-293304-kakxmc14	121	12	stabilization	stabilization	NN
cord-293304-kakxmc14	121	13	of	of	IN
cord-293304-kakxmc14	121	14	the	the	DT
cord-293304-kakxmc14	121	15	positive	positive	JJ
cord-293304-kakxmc14	121	16	imidazolium	imidazolium	NN
cord-293304-kakxmc14	121	17	ion	ion	NN
cord-293304-kakxmc14	121	18	(	(	-LRB-
cord-293304-kakxmc14	121	19	Figure	figure	NN
cord-293304-kakxmc14	121	20	 	 	_SP
cord-293304-kakxmc14	121	21	3	3	CD
cord-293304-kakxmc14	121	22	)	)	-RRB-
cord-293304-kakxmc14	121	23	.	.	.
cord-293304-kakxmc14	122	1	45	45	CD
cord-293304-kakxmc14	123	1	The	the	DT
cord-293304-kakxmc14	123	2	alkyl−π	alkyl−π	JJ
cord-293304-kakxmc14	123	3	interaction	interaction	NN
cord-293304-kakxmc14	123	4	of	of	IN
cord-293304-kakxmc14	123	5	the	the	DT
cord-293304-kakxmc14	123	6	alkyl	alkyl	JJ
cord-293304-kakxmc14	123	7	donor	donor	NN
cord-293304-kakxmc14	123	8	and	and	CC
cord-293304-kakxmc14	123	9	aromatic	aromatic	JJ
cord-293304-kakxmc14	123	10	acceptor	acceptor	NN
cord-293304-kakxmc14	123	11	increases	increase	VBZ
cord-293304-kakxmc14	123	12	the	the	DT
cord-293304-kakxmc14	123	13	stability	stability	NN
cord-293304-kakxmc14	123	14	of	of	IN
cord-293304-kakxmc14	123	15	the	the	DT
cord-293304-kakxmc14	123	16	docked	dock	VBN
cord-293304-kakxmc14	123	17	complex	complex	NN
cord-293304-kakxmc14	123	18	as	as	RB
cord-293304-kakxmc14	123	19	well	well	RB
cord-293304-kakxmc14	123	20	as	as	IN
cord-293304-kakxmc14	123	21	reduces	reduce	VBZ
cord-293304-kakxmc14	123	22	the	the	DT
cord-293304-kakxmc14	123	23	ability	ability	NN
cord-293304-kakxmc14	123	24	of	of	IN
cord-293304-kakxmc14	123	25	the	the	DT
cord-293304-kakxmc14	123	26	imidazole	imidazole	JJ
cord-293304-kakxmc14	123	27	ring	ring	NN
cord-293304-kakxmc14	123	28	to	to	TO
cord-293304-kakxmc14	123	29	accept	accept	VB
cord-293304-kakxmc14	123	30	H	h	NN
cord-293304-kakxmc14	123	31	+	+	CC
cord-293304-kakxmc14	123	32	from	from	IN
cord-293304-kakxmc14	123	33	the	the	DT
cord-293304-kakxmc14	123	34	Cys	Cys	NNP
cord-293304-kakxmc14	123	35	residue	residue	NN
cord-293304-kakxmc14	123	36	,	,	,
cord-293304-kakxmc14	123	37	which	which	WDT
cord-293304-kakxmc14	123	38	is	be	VBZ
cord-293304-kakxmc14	123	39	the	the	DT
cord-293304-kakxmc14	123	40	initial	initial	JJ
cord-293304-kakxmc14	123	41	step	step	NN
cord-293304-kakxmc14	123	42	in	in	IN
cord-293304-kakxmc14	123	43	the	the	DT
cord-293304-kakxmc14	123	44	catalytic	catalytic	JJ
cord-293304-kakxmc14	123	45	cycle	cycle	NN
cord-293304-kakxmc14	123	46	in	in	IN
cord-293304-kakxmc14	123	47	proteolysis	proteolysis	NN
cord-293304-kakxmc14	123	48	,	,	,
cord-293304-kakxmc14	123	49	thereby	thereby	RB
cord-293304-kakxmc14	123	50	reducing	reduce	VBG
cord-293304-kakxmc14	123	51	the	the	DT
cord-293304-kakxmc14	123	52	activity	activity	NN
cord-293304-kakxmc14	123	53	.	.	.
cord-293304-kakxmc14	124	1	46	46	CD
cord-293304-kakxmc14	124	2	,	,	,
cord-293304-kakxmc14	124	3	11	11	CD
cord-293304-kakxmc14	124	4	HCQ	HCQ	NNP
cord-293304-kakxmc14	124	5	forms	form	NNS
cord-293304-kakxmc14	124	6	two	two	CD
cord-293304-kakxmc14	124	7	hydrogen	hydrogen	NN
cord-293304-kakxmc14	124	8	bonds	bond	NNS
cord-293304-kakxmc14	124	9	with	with	IN
cord-293304-kakxmc14	124	10	Phe140	phe140	CD
cord-293304-kakxmc14	124	11	,	,	,
cord-293304-kakxmc14	124	12	and	and	CC
cord-293304-kakxmc14	124	13	one	one	CD
cord-293304-kakxmc14	124	14	each	each	DT
cord-293304-kakxmc14	124	15	with	with	IN
cord-293304-kakxmc14	124	16	Asn142	Asn142	NFP
cord-293304-kakxmc14	124	17	,	,	,
cord-293304-kakxmc14	124	18	Ser144	ser144	CD
cord-293304-kakxmc14	124	19	,	,	,
cord-293304-kakxmc14	124	20	and	and	CC
cord-293304-kakxmc14	124	21	Glu166	glu166	DT
cord-293304-kakxmc14	124	22	at	at	IN
cord-293304-kakxmc14	124	23	distances	distance	NNS
cord-293304-kakxmc14	124	24	5.15	5.15	CD
cord-293304-kakxmc14	124	25	Å	å	NN
cord-293304-kakxmc14	124	26	,	,	,
cord-293304-kakxmc14	124	27	5.0	5.0	CD
cord-293304-kakxmc14	124	28	Å	å	NN
cord-293304-kakxmc14	124	29	,	,	,
cord-293304-kakxmc14	124	30	3.94	3.94	CD
cord-293304-kakxmc14	124	31	Å	å	NN
cord-293304-kakxmc14	124	32	,	,	,
cord-293304-kakxmc14	124	33	4.31	4.31	CD
cord-293304-kakxmc14	124	34	Å	å	NN
cord-293304-kakxmc14	124	35	,	,	,
cord-293304-kakxmc14	124	36	and	and	CC
cord-293304-kakxmc14	124	37	5.04	5.04	CD
cord-293304-kakxmc14	124	38	Å	å	NN
cord-293304-kakxmc14	124	39	,	,	,
cord-293304-kakxmc14	124	40	respectively	respectively	RB
cord-293304-kakxmc14	124	41	.	.	.
cord-293304-kakxmc14	125	1	It	-PRON-	PRP
cord-293304-kakxmc14	125	2	forms	form	VBZ
cord-293304-kakxmc14	125	3	two	two	CD
cord-293304-kakxmc14	125	4	van	van	NNP
cord-293304-kakxmc14	125	5	der	der	NNP
cord-293304-kakxmc14	125	6	Waals	Waals	NNP
cord-293304-kakxmc14	125	7	interactions	interaction	NNS
cord-293304-kakxmc14	125	8	with	with	IN
cord-293304-kakxmc14	125	9	Phe140	phe140	CD
cord-293304-kakxmc14	125	10	,	,	,
cord-293304-kakxmc14	125	11	and	and	CC
cord-293304-kakxmc14	125	12	one	one	CD
cord-293304-kakxmc14	125	13	each	each	DT
cord-293304-kakxmc14	125	14	with	with	IN
cord-293304-kakxmc14	125	15	Glu166	glu166	JJ
cord-293304-kakxmc14	125	16	and	and	CC
cord-293304-kakxmc14	125	17	His172	his172	CD
cord-293304-kakxmc14	125	18	at	at	IN
cord-293304-kakxmc14	125	19	distances	distance	NNS
cord-293304-kakxmc14	125	20	6.59	6.59	CD
cord-293304-kakxmc14	125	21	Å	å	NN
cord-293304-kakxmc14	125	22	,	,	,
cord-293304-kakxmc14	125	23	7.12	7.12	CD
cord-293304-kakxmc14	125	24	Å	å	NN
cord-293304-kakxmc14	125	25	,	,	,
cord-293304-kakxmc14	125	26	5.30	5.30	CD
cord-293304-kakxmc14	125	27	Å	å	NN
cord-293304-kakxmc14	125	28	,	,	,
cord-293304-kakxmc14	125	29	and	and	CC
cord-293304-kakxmc14	125	30	5.63	5.63	CD
cord-293304-kakxmc14	125	31	Å	å	NN
cord-293304-kakxmc14	125	32	,	,	,
cord-293304-kakxmc14	125	33	respectively	respectively	RB
cord-293304-kakxmc14	125	34	.	.	.
cord-293304-kakxmc14	126	1	It	-PRON-	PRP
cord-293304-kakxmc14	126	2	also	also	RB
cord-293304-kakxmc14	126	3	forms	form	VBZ
cord-293304-kakxmc14	126	4	a	a	DT
cord-293304-kakxmc14	126	5	π−σ	π−σ	NN
cord-293304-kakxmc14	126	6	interaction	interaction	NN
cord-293304-kakxmc14	126	7	with	with	IN
cord-293304-kakxmc14	126	8	Asn142	Asn142	NFP
cord-293304-kakxmc14	126	9	and	and	CC
cord-293304-kakxmc14	126	10	two	two	CD
cord-293304-kakxmc14	127	1	π−alkyl	π−alkyl	NFP
cord-293304-kakxmc14	127	2	interactions	interaction	NNS
cord-293304-kakxmc14	127	3	with	with	IN
cord-293304-kakxmc14	127	4	Cys145	cys145	ADD
cord-293304-kakxmc14	127	5	(	(	-LRB-
cord-293304-kakxmc14	127	6	Supplementary	Supplementary	NNP
cord-293304-kakxmc14	127	7	Figure	Figure	NNP
cord-293304-kakxmc14	127	8	 	 	_SP
cord-293304-kakxmc14	127	9	S2b	s2b	NN
cord-293304-kakxmc14	127	10	,	,	,
cord-293304-kakxmc14	127	11	Table	table	NN
cord-293304-kakxmc14	127	12	2	2	CD
cord-293304-kakxmc14	127	13	)	)	-RRB-
cord-293304-kakxmc14	127	14	.	.	.
cord-293304-kakxmc14	128	1	The	the	DT
cord-293304-kakxmc14	128	2	π−alkyl	π−alkyl	NFP
cord-293304-kakxmc14	128	3	interaction	interaction	NN
cord-293304-kakxmc14	128	4	with	with	IN
cord-293304-kakxmc14	128	5	Cys145	cys145	ADD
cord-293304-kakxmc14	128	6	may	may	MD
cord-293304-kakxmc14	128	7	disturb	disturb	VB
cord-293304-kakxmc14	128	8	the	the	DT
cord-293304-kakxmc14	128	9	conformation	conformation	NN
cord-293304-kakxmc14	128	10	required	require	VBN
cord-293304-kakxmc14	128	11	for	for	IN
cord-293304-kakxmc14	128	12	the	the	DT
cord-293304-kakxmc14	128	13	interaction	interaction	NN
cord-293304-kakxmc14	128	14	with	with	IN
cord-293304-kakxmc14	128	15	polypeptide	polypeptide	NN
cord-293304-kakxmc14	128	16	in	in	IN
cord-293304-kakxmc14	128	17	the	the	DT
cord-293304-kakxmc14	128	18	catalytic	catalytic	JJ
cord-293304-kakxmc14	128	19	cycle	cycle	NN
cord-293304-kakxmc14	128	20	.	.	.
cord-293304-kakxmc14	129	1	There	there	EX
cord-293304-kakxmc14	129	2	have	have	VBP
cord-293304-kakxmc14	129	3	been	be	VBN
cord-293304-kakxmc14	129	4	reports	report	NNS
cord-293304-kakxmc14	129	5	about	about	IN
cord-293304-kakxmc14	129	6	the	the	DT
cord-293304-kakxmc14	129	7	entry	entry	NN
cord-293304-kakxmc14	129	8	of	of	IN
cord-293304-kakxmc14	129	9	SARS	SARS	NNP
cord-293304-kakxmc14	129	10	coronavirus	coronavirus	NN
cord-293304-kakxmc14	129	11	as	as	IN
cord-293304-kakxmc14	129	12	acidic	acidic	JJ
cord-293304-kakxmc14	129	13	pH	pH	NNP
cord-293304-kakxmc14	129	14	dependent	dependent	JJ
cord-293304-kakxmc14	129	15	in	in	IN
cord-293304-kakxmc14	129	16	which	which	WDT
cord-293304-kakxmc14	129	17	the	the	DT
cord-293304-kakxmc14	129	18	activation	activation	NN
cord-293304-kakxmc14	129	19	occurs	occur	VBZ
cord-293304-kakxmc14	129	20	by	by	IN
cord-293304-kakxmc14	129	21	the	the	DT
cord-293304-kakxmc14	129	22	fusion	fusion	NN
cord-293304-kakxmc14	129	23	of	of	IN
cord-293304-kakxmc14	129	24	the	the	DT
cord-293304-kakxmc14	129	25	membranes	membrane	NNS
cord-293304-kakxmc14	129	26	of	of	IN
cord-293304-kakxmc14	129	27	virus	virus	NN
cord-293304-kakxmc14	129	28	and	and	CC
cord-293304-kakxmc14	129	29	cellular	cellular	JJ
cord-293304-kakxmc14	129	30	endosomes	endosome	NNS
cord-293304-kakxmc14	129	31	and	and	CC
cord-293304-kakxmc14	129	32	viral	viral	JJ
cord-293304-kakxmc14	129	33	genome	genome	NN
cord-293304-kakxmc14	129	34	enters	enter	VBZ
cord-293304-kakxmc14	129	35	the	the	DT
cord-293304-kakxmc14	129	36	cytoplasm	cytoplasm	NN
cord-293304-kakxmc14	129	37	.	.	.
cord-293304-kakxmc14	130	1	47	47	CD
cord-293304-kakxmc14	130	2	,	,	,
cord-293304-kakxmc14	130	3	48	48	CD
cord-293304-kakxmc14	130	4	,	,	,
cord-293304-kakxmc14	130	5	15	15	CD
cord-293304-kakxmc14	131	1	The	the	DT
cord-293304-kakxmc14	131	2	presence	presence	NN
cord-293304-kakxmc14	131	3	of	of	IN
cord-293304-kakxmc14	131	4	amino	amino	NN
cord-293304-kakxmc14	131	5	side	side	NN
cord-293304-kakxmc14	131	6	chain	chain	NN
cord-293304-kakxmc14	131	7	in	in	IN
cord-293304-kakxmc14	131	8	CQ	CQ	NNP
cord-293304-kakxmc14	131	9	and	and	CC
cord-293304-kakxmc14	131	10	HCQ	HCQ	NNP
cord-293304-kakxmc14	131	11	makes	make	VBZ
cord-293304-kakxmc14	131	12	them	-PRON-	PRP
cord-293304-kakxmc14	131	13	basic	basic	JJ
cord-293304-kakxmc14	131	14	and	and	CC
cord-293304-kakxmc14	131	15	increases	increase	VBZ
cord-293304-kakxmc14	131	16	the	the	DT
cord-293304-kakxmc14	131	17	pH	ph	NN
cord-293304-kakxmc14	131	18	of	of	IN
cord-293304-kakxmc14	131	19	cell	cell	NN
cord-293304-kakxmc14	131	20	organelles	organelle	NNS
cord-293304-kakxmc14	131	21	like	like	IN
cord-293304-kakxmc14	131	22	endosomes	endosome	NNS
cord-293304-kakxmc14	131	23	and	and	CC
cord-293304-kakxmc14	131	24	lysosomes	lysosome	NNS
cord-293304-kakxmc14	131	25	,	,	,
cord-293304-kakxmc14	131	26	which	which	WDT
cord-293304-kakxmc14	131	27	interferes	interfere	VBZ
cord-293304-kakxmc14	131	28	with	with	IN
cord-293304-kakxmc14	131	29	the	the	DT
cord-293304-kakxmc14	131	30	replication	replication	NN
cord-293304-kakxmc14	131	31	and	and	CC
cord-293304-kakxmc14	131	32	inhibits	inhibit	VBZ
cord-293304-kakxmc14	131	33	the	the	DT
cord-293304-kakxmc14	131	34	viral	viral	JJ
cord-293304-kakxmc14	131	35	activation	activation	NN
cord-293304-kakxmc14	131	36	.	.	.
cord-293304-kakxmc14	132	1	17,15	17,15	CD
cord-293304-kakxmc14	133	1	To	to	TO
cord-293304-kakxmc14	133	2	find	find	VB
cord-293304-kakxmc14	133	3	more	more	RBR
cord-293304-kakxmc14	133	4	potent	potent	JJ
cord-293304-kakxmc14	133	5	inhibitors	inhibitor	NNS
cord-293304-kakxmc14	133	6	of	of	IN
cord-293304-kakxmc14	133	7	3CL	3CL	NNP
cord-293304-kakxmc14	133	8	pro	pro	JJ
cord-293304-kakxmc14	133	9	,	,	,
cord-293304-kakxmc14	133	10	analogs	analog	NNS
cord-293304-kakxmc14	133	11	of	of	IN
cord-293304-kakxmc14	133	12	chloroquine	chloroquine	NN
cord-293304-kakxmc14	133	13	were	be	VBD
cord-293304-kakxmc14	133	14	subjected	subject	VBN
cord-293304-kakxmc14	133	15	to	to	IN
cord-293304-kakxmc14	133	16	molecular	molecular	JJ
cord-293304-kakxmc14	133	17	docking	docking	NN
cord-293304-kakxmc14	133	18	,	,	,
cord-293304-kakxmc14	133	19	which	which	WDT
cord-293304-kakxmc14	133	20	were	be	VBD
cord-293304-kakxmc14	133	21	obtained	obtain	VBN
cord-293304-kakxmc14	133	22	from	from	IN
cord-293304-kakxmc14	133	23	literature	literature	NN
cord-293304-kakxmc14	133	24	,	,	,
cord-293304-kakxmc14	133	25	Pubchem	Pubchem	NNP
cord-293304-kakxmc14	133	26	database	database	NN
cord-293304-kakxmc14	133	27	,	,	,
cord-293304-kakxmc14	133	28	by	by	IN
cord-293304-kakxmc14	133	29	replacement	replacement	NN
cord-293304-kakxmc14	133	30	with	with	IN
cord-293304-kakxmc14	133	31	isosteres	isosteres	NNP
cord-293304-kakxmc14	133	32	and	and	CC
cord-293304-kakxmc14	133	33	functional	functional	JJ
cord-293304-kakxmc14	133	34	group	group	NN
cord-293304-kakxmc14	133	35	variations	variation	NNS
cord-293304-kakxmc14	133	36	18−20	18−20	CD
cord-293304-kakxmc14	133	37	of	of	IN
cord-293304-kakxmc14	133	38	chloroquine	chloroquine	NN
cord-293304-kakxmc14	133	39	(	(	-LRB-
cord-293304-kakxmc14	133	40	Supplementary	Supplementary	NNP
cord-293304-kakxmc14	133	41	Tables	Tables	NNPS
cord-293304-kakxmc14	133	42	S2	S2	NNP
cord-293304-kakxmc14	133	43	and	and	CC
cord-293304-kakxmc14	133	44	 	 	_SP
cord-293304-kakxmc14	133	45	S3	S3	NNP
cord-293304-kakxmc14	133	46	)	)	-RRB-
cord-293304-kakxmc14	133	47	.	.	.
cord-293304-kakxmc14	134	1	The	the	DT
cord-293304-kakxmc14	134	2	binding	bind	VBG
cord-293304-kakxmc14	134	3	energy	energy	NN
cord-293304-kakxmc14	134	4	thus	thus	RB
cord-293304-kakxmc14	134	5	obtained	obtain	VBN
cord-293304-kakxmc14	134	6	from	from	IN
cord-293304-kakxmc14	134	7	docking	docking	NN
cord-293304-kakxmc14	134	8	with	with	IN
cord-293304-kakxmc14	134	9	6LU7	6lu7	CD
cord-293304-kakxmc14	134	10	protein	protein	NN
cord-293304-kakxmc14	134	11	is	be	VBZ
cord-293304-kakxmc14	134	12	given	give	VBN
cord-293304-kakxmc14	134	13	in	in	IN
cord-293304-kakxmc14	134	14	Table	Table	NNP
cord-293304-kakxmc14	134	15	2	2	CD
cord-293304-kakxmc14	134	16	.	.	.
cord-293304-kakxmc14	135	1	All	all	PDT
cord-293304-kakxmc14	135	2	the	the	DT
cord-293304-kakxmc14	135	3	chloroquine	chloroquine	NNP
cord-293304-kakxmc14	135	4	analogs	analog	NNS
cord-293304-kakxmc14	135	5	show	show	VBP
cord-293304-kakxmc14	135	6	some	some	DT
cord-293304-kakxmc14	135	7	of	of	IN
cord-293304-kakxmc14	135	8	the	the	DT
cord-293304-kakxmc14	135	9	key	key	JJ
cord-293304-kakxmc14	135	10	interactions	interaction	NNS
cord-293304-kakxmc14	135	11	with	with	IN
cord-293304-kakxmc14	135	12	the	the	DT
cord-293304-kakxmc14	135	13	active	active	JJ
cord-293304-kakxmc14	135	14	site	site	NN
cord-293304-kakxmc14	135	15	residues	residue	NNS
cord-293304-kakxmc14	135	16	.	.	.
cord-293304-kakxmc14	136	1	The	the	DT
cord-293304-kakxmc14	136	2	negative	negative	JJ
cord-293304-kakxmc14	136	3	value	value	NN
cord-293304-kakxmc14	136	4	shows	show	VBZ
cord-293304-kakxmc14	136	5	a	a	DT
cord-293304-kakxmc14	136	6	release	release	NN
cord-293304-kakxmc14	136	7	of	of	IN
cord-293304-kakxmc14	136	8	energy	energy	NN
cord-293304-kakxmc14	136	9	while	while	IN
cord-293304-kakxmc14	136	10	forming	form	VBG
cord-293304-kakxmc14	136	11	a	a	DT
cord-293304-kakxmc14	136	12	protein−ligand	protein−ligand	CD
cord-293304-kakxmc14	136	13	docked	dock	VBN
cord-293304-kakxmc14	136	14	complex	complex	NN
cord-293304-kakxmc14	136	15	,	,	,
cord-293304-kakxmc14	136	16	which	which	WDT
cord-293304-kakxmc14	136	17	imparts	impart	VBZ
cord-293304-kakxmc14	136	18	stability	stability	NN
cord-293304-kakxmc14	136	19	.	.	.
cord-293304-kakxmc14	137	1	The	the	DT
cord-293304-kakxmc14	137	2	more	more	RBR
cord-293304-kakxmc14	137	3	negative	negative	JJ
cord-293304-kakxmc14	137	4	the	the	DT
cord-293304-kakxmc14	137	5	binding	bind	VBG
cord-293304-kakxmc14	137	6	energy	energy	NN
cord-293304-kakxmc14	137	7	,	,	,
cord-293304-kakxmc14	137	8	the	the	DT
cord-293304-kakxmc14	137	9	higher	high	JJR
cord-293304-kakxmc14	137	10	will	will	MD
cord-293304-kakxmc14	137	11	be	be	VB
cord-293304-kakxmc14	137	12	the	the	DT
cord-293304-kakxmc14	137	13	stability	stability	NN
cord-293304-kakxmc14	137	14	and	and	CC
cord-293304-kakxmc14	137	15	binding	bind	VBG
cord-293304-kakxmc14	137	16	affinity	affinity	NN
cord-293304-kakxmc14	137	17	.	.	.
cord-293304-kakxmc14	138	1	The	the	DT
cord-293304-kakxmc14	138	2	compounds	compound	NNS
cord-293304-kakxmc14	138	3	29	29	CD
cord-293304-kakxmc14	138	4	,	,	,
cord-293304-kakxmc14	138	5	25	25	CD
cord-293304-kakxmc14	138	6	,	,	,
cord-293304-kakxmc14	138	7	22	22	CD
cord-293304-kakxmc14	138	8	,	,	,
cord-293304-kakxmc14	138	9	8	8	CD
cord-293304-kakxmc14	138	10	,	,	,
cord-293304-kakxmc14	138	11	24	24	CD
cord-293304-kakxmc14	138	12	,	,	,
cord-293304-kakxmc14	138	13	and	and	CC
cord-293304-kakxmc14	138	14	10	10	CD
cord-293304-kakxmc14	138	15	have	have	VBP
cord-293304-kakxmc14	138	16	more	more	RBR
cord-293304-kakxmc14	138	17	negative	negative	JJ
cord-293304-kakxmc14	138	18	binding	bind	VBG
cord-293304-kakxmc14	138	19	energy	energy	NN
cord-293304-kakxmc14	138	20	than	than	IN
cord-293304-kakxmc14	138	21	CQ	CQ	NNP
cord-293304-kakxmc14	138	22	and	and	CC
cord-293304-kakxmc14	138	23	HCQ	HCQ	NNP
cord-293304-kakxmc14	138	24	.	.	.
cord-293304-kakxmc14	139	1	Their	-PRON-	PRP$
cord-293304-kakxmc14	139	2	2D	2d	NN
cord-293304-kakxmc14	139	3	ligand	ligand	NN
cord-293304-kakxmc14	139	4	interaction	interaction	NN
cord-293304-kakxmc14	139	5	diagrams	diagram	NNS
cord-293304-kakxmc14	139	6	are	be	VBP
cord-293304-kakxmc14	139	7	shown	show	VBN
cord-293304-kakxmc14	139	8	in	in	IN
cord-293304-kakxmc14	139	9	Supplementary	Supplementary	NNP
cord-293304-kakxmc14	139	10	Figure	Figure	NNP
cord-293304-kakxmc14	139	11	S4	s4	NN
cord-293304-kakxmc14	139	12	.	.	.
cord-293304-kakxmc14	140	1	From	from	IN
cord-293304-kakxmc14	140	2	the	the	DT
cord-293304-kakxmc14	140	3	structures	structure	NNS
cord-293304-kakxmc14	140	4	of	of	IN
cord-293304-kakxmc14	140	5	these	these	DT
cord-293304-kakxmc14	140	6	six	six	CD
cord-293304-kakxmc14	140	7	compounds	compound	NNS
cord-293304-kakxmc14	140	8	,	,	,
cord-293304-kakxmc14	140	9	we	-PRON-	PRP
cord-293304-kakxmc14	140	10	can	can	MD
cord-293304-kakxmc14	140	11	infer	infer	VB
cord-293304-kakxmc14	140	12	that	that	IN
cord-293304-kakxmc14	140	13	if	if	IN
cord-293304-kakxmc14	140	14	the	the	DT
cord-293304-kakxmc14	140	15	side	side	NN
cord-293304-kakxmc14	140	16	chain	chain	NN
cord-293304-kakxmc14	140	17	has	have	VBZ
cord-293304-kakxmc14	140	18	an	an	DT
cord-293304-kakxmc14	140	19	extra	extra	JJ
cord-293304-kakxmc14	140	20	−NH	−nh	NN
cord-293304-kakxmc14	140	21	group	group	NN
cord-293304-kakxmc14	140	22	,	,	,
cord-293304-kakxmc14	140	23	it	-PRON-	PRP
cord-293304-kakxmc14	140	24	can	can	MD
cord-293304-kakxmc14	140	25	introduce	introduce	VB
cord-293304-kakxmc14	140	26	additional	additional	JJ
cord-293304-kakxmc14	140	27	hydrogen	hydrogen	NN
cord-293304-kakxmc14	140	28	bonds	bond	NNS
cord-293304-kakxmc14	140	29	,	,	,
cord-293304-kakxmc14	140	30	which	which	WDT
cord-293304-kakxmc14	140	31	results	result	VBZ
cord-293304-kakxmc14	140	32	in	in	IN
cord-293304-kakxmc14	140	33	a	a	DT
cord-293304-kakxmc14	140	34	decrease	decrease	NN
cord-293304-kakxmc14	140	35	in	in	IN
cord-293304-kakxmc14	140	36	binding	bind	VBG
cord-293304-kakxmc14	140	37	energy	energy	NN
cord-293304-kakxmc14	140	38	.	.	.
cord-293304-kakxmc14	141	1	In	in	IN
cord-293304-kakxmc14	141	2	compound	compound	NN
cord-293304-kakxmc14	141	3	24	24	CD
cord-293304-kakxmc14	141	4	,	,	,
cord-293304-kakxmc14	141	5	the	the	DT
cord-293304-kakxmc14	141	6	tail	tail	NN
cord-293304-kakxmc14	141	7	of	of	IN
cord-293304-kakxmc14	141	8	side	side	NN
cord-293304-kakxmc14	141	9	chain	chain	NN
cord-293304-kakxmc14	141	10	has	have	VBZ
cord-293304-kakxmc14	141	11	become	become	VBN
cord-293304-kakxmc14	141	12	a	a	DT
cord-293304-kakxmc14	141	13	part	part	NN
cord-293304-kakxmc14	141	14	of	of	IN
cord-293304-kakxmc14	141	15	a	a	DT
cord-293304-kakxmc14	141	16	ring	ring	NN
cord-293304-kakxmc14	141	17	,	,	,
cord-293304-kakxmc14	141	18	which	which	WDT
cord-293304-kakxmc14	141	19	can	can	MD
cord-293304-kakxmc14	141	20	interact	interact	VB
cord-293304-kakxmc14	141	21	with	with	IN
cord-293304-kakxmc14	141	22	Met165	met165	CD
cord-293304-kakxmc14	141	23	residue	residue	NN
cord-293304-kakxmc14	141	24	via	via	IN
cord-293304-kakxmc14	141	25	π−alkyl	π−alkyl	ADD
cord-293304-kakxmc14	141	26	interaction	interaction	NN
cord-293304-kakxmc14	141	27	.	.	.
cord-293304-kakxmc14	142	1	Because	because	IN
cord-293304-kakxmc14	142	2	of	of	IN
cord-293304-kakxmc14	142	3	the	the	DT
cord-293304-kakxmc14	142	4	presence	presence	NN
cord-293304-kakxmc14	142	5	of	of	IN
cord-293304-kakxmc14	142	6	an	an	DT
cord-293304-kakxmc14	142	7	additional	additional	JJ
cord-293304-kakxmc14	142	8	−NH	−nh	CD
cord-293304-kakxmc14	142	9	group	group	NN
cord-293304-kakxmc14	142	10	,	,	,
cord-293304-kakxmc14	142	11	the	the	DT
cord-293304-kakxmc14	142	12	basicity	basicity	NN
cord-293304-kakxmc14	142	13	of	of	IN
cord-293304-kakxmc14	142	14	these	these	DT
cord-293304-kakxmc14	142	15	compounds	compound	NNS
cord-293304-kakxmc14	142	16	is	be	VBZ
cord-293304-kakxmc14	142	17	higher	high	JJR
cord-293304-kakxmc14	142	18	than	than	IN
cord-293304-kakxmc14	142	19	CQ	CQ	NNP
cord-293304-kakxmc14	142	20	and	and	CC
cord-293304-kakxmc14	142	21	HCQ	HCQ	NNP
cord-293304-kakxmc14	142	22	,	,	,
cord-293304-kakxmc14	142	23	and	and	CC
cord-293304-kakxmc14	142	24	thus	thus	RB
cord-293304-kakxmc14	142	25	,	,	,
cord-293304-kakxmc14	142	26	they	-PRON-	PRP
cord-293304-kakxmc14	142	27	can	can	MD
cord-293304-kakxmc14	142	28	act	act	VB
cord-293304-kakxmc14	142	29	as	as	RB
cord-293304-kakxmc14	142	30	better	well	JJR
cord-293304-kakxmc14	142	31	inhibitors	inhibitor	NNS
cord-293304-kakxmc14	142	32	against	against	IN
cord-293304-kakxmc14	142	33	SARS	SARS	NNP
cord-293304-kakxmc14	142	34	-	-	HYPH
cord-293304-kakxmc14	142	35	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	142	36	.	.	.
cord-293304-kakxmc14	143	1	Compounds	compound	NNS
cord-293304-kakxmc14	143	2	29	29	CD
cord-293304-kakxmc14	143	3	,	,	,
cord-293304-kakxmc14	143	4	25	25	CD
cord-293304-kakxmc14	143	5	22	22	CD
cord-293304-kakxmc14	143	6	,	,	,
cord-293304-kakxmc14	143	7	8	8	CD
cord-293304-kakxmc14	143	8	,	,	,
cord-293304-kakxmc14	143	9	24	24	CD
cord-293304-kakxmc14	143	10	,	,	,
cord-293304-kakxmc14	143	11	and	and	CC
cord-293304-kakxmc14	143	12	1	1	CD
cord-293304-kakxmc14	143	13	form	form	NN
cord-293304-kakxmc14	143	14	π	π	CD
cord-293304-kakxmc14	143	15	-	-	HYPH
cord-293304-kakxmc14	143	16	donor	donor	NN
cord-293304-kakxmc14	143	17	hydrogen	hydrogen	NN
cord-293304-kakxmc14	143	18	bonds	bond	NNS
cord-293304-kakxmc14	143	19	with	with	IN
cord-293304-kakxmc14	143	20	Cys145	Cys145	NNP
cord-293304-kakxmc14	143	21	,	,	,
cord-293304-kakxmc14	143	22	which	which	WDT
cord-293304-kakxmc14	143	23	will	will	MD
cord-293304-kakxmc14	143	24	make	make	VB
cord-293304-kakxmc14	143	25	the	the	DT
cord-293304-kakxmc14	143	26	−SH	−sh	CD
cord-293304-kakxmc14	143	27	hydrogen	hydrogen	NN
cord-293304-kakxmc14	143	28	less	less	RBR
cord-293304-kakxmc14	143	29	available	available	JJ
cord-293304-kakxmc14	143	30	for	for	IN
cord-293304-kakxmc14	143	31	catalytic	catalytic	JJ
cord-293304-kakxmc14	143	32	cycle	cycle	NN
cord-293304-kakxmc14	143	33	.	.	.
cord-293304-kakxmc14	144	1	Compounds	compound	NNS
cord-293304-kakxmc14	144	2	29	29	CD
cord-293304-kakxmc14	144	3	,	,	,
cord-293304-kakxmc14	144	4	25	25	CD
cord-293304-kakxmc14	144	5	,	,	,
cord-293304-kakxmc14	144	6	22	22	CD
cord-293304-kakxmc14	144	7	,	,	,
cord-293304-kakxmc14	144	8	24	24	CD
cord-293304-kakxmc14	144	9	,	,	,
cord-293304-kakxmc14	144	10	and	and	CC
cord-293304-kakxmc14	144	11	1	1	CD
cord-293304-kakxmc14	144	12	have	have	VBP
cord-293304-kakxmc14	144	13	a	a	DT
cord-293304-kakxmc14	144	14	π−alkyl	π−alkyl	ADD
cord-293304-kakxmc14	144	15	interaction	interaction	NN
cord-293304-kakxmc14	144	16	with	with	IN
cord-293304-kakxmc14	144	17	Cys145	cys145	ADD
cord-293304-kakxmc14	144	18	.	.	.
cord-293304-kakxmc14	145	1	Overall	overall	RB
cord-293304-kakxmc14	145	2	,	,	,
cord-293304-kakxmc14	145	3	these	these	DT
cord-293304-kakxmc14	145	4	interactions	interaction	NNS
cord-293304-kakxmc14	145	5	may	may	MD
cord-293304-kakxmc14	145	6	affect	affect	VB
cord-293304-kakxmc14	145	7	the	the	DT
cord-293304-kakxmc14	145	8	catalysis	catalysis	NN
cord-293304-kakxmc14	145	9	of	of	IN
cord-293304-kakxmc14	145	10	proteolysis	proteolysis	NN
cord-293304-kakxmc14	145	11	reaction	reaction	NN
cord-293304-kakxmc14	145	12	Journal	Journal	NNP
cord-293304-kakxmc14	145	13	of	of	IN
cord-293304-kakxmc14	145	14	Proteome	Proteome	NNP
cord-293304-kakxmc14	145	15	Research	Research	NNP
cord-293304-kakxmc14	145	16	pubs.acs.org/jpr	pubs.acs.org/jpr	NNP
cord-293304-kakxmc14	145	17	Article	article	NN
cord-293304-kakxmc14	145	18	and	and	CC
cord-293304-kakxmc14	145	19	hence	hence	RB
cord-293304-kakxmc14	145	20	block	block	VB
cord-293304-kakxmc14	145	21	viral	viral	JJ
cord-293304-kakxmc14	145	22	replication	replication	NN
cord-293304-kakxmc14	145	23	.	.	.
cord-293304-kakxmc14	146	1	Compound	compound	NN
cord-293304-kakxmc14	146	2	29	29	CD
cord-293304-kakxmc14	146	3	is	be	VBZ
cord-293304-kakxmc14	146	4	primaquine	primaquine	NNP
cord-293304-kakxmc14	146	5	(	(	-LRB-
cord-293304-kakxmc14	146	6	an	an	DT
cord-293304-kakxmc14	146	7	8-aminoquinoline	8-aminoquinoline	CD
cord-293304-kakxmc14	146	8	)	)	-RRB-
cord-293304-kakxmc14	146	9	,	,	,
cord-293304-kakxmc14	146	10	which	which	WDT
cord-293304-kakxmc14	146	11	is	be	VBZ
cord-293304-kakxmc14	146	12	an	an	DT
cord-293304-kakxmc14	146	13	antimalarial	antimalarial	JJ
cord-293304-kakxmc14	146	14	drug	drug	NN
cord-293304-kakxmc14	146	15	.	.	.
cord-293304-kakxmc14	147	1	49	49	CD
cord-293304-kakxmc14	147	2	,	,	,
cord-293304-kakxmc14	147	3	50	50	CD
cord-293304-kakxmc14	148	1	The	the	DT
cord-293304-kakxmc14	148	2	effect	effect	NN
cord-293304-kakxmc14	148	3	of	of	IN
cord-293304-kakxmc14	148	4	the	the	DT
cord-293304-kakxmc14	148	5	side	side	NN
cord-293304-kakxmc14	148	6	chain	chain	NN
cord-293304-kakxmc14	148	7	in	in	IN
cord-293304-kakxmc14	148	8	the	the	DT
cord-293304-kakxmc14	148	9	chloroquinoline	chloroquinoline	NNP
cord-293304-kakxmc14	148	10	scaffold	scaffold	NN
cord-293304-kakxmc14	148	11	was	be	VBD
cord-293304-kakxmc14	148	12	studied	study	VBN
cord-293304-kakxmc14	148	13	by	by	IN
cord-293304-kakxmc14	148	14	changing	change	VBG
cord-293304-kakxmc14	148	15	the	the	DT
cord-293304-kakxmc14	148	16	chain	chain	NN
cord-293304-kakxmc14	148	17	length	length	NN
cord-293304-kakxmc14	148	18	and	and	CC
cord-293304-kakxmc14	148	19	methyl	methyl	NN
cord-293304-kakxmc14	148	20	substitution	substitution	NN
cord-293304-kakxmc14	148	21	of	of	IN
cord-293304-kakxmc14	148	22	the	the	DT
cord-293304-kakxmc14	148	23	side	side	NN
cord-293304-kakxmc14	148	24	chain	chain	NN
cord-293304-kakxmc14	148	25	.	.	.
cord-293304-kakxmc14	149	1	Compounds	compound	NNS
cord-293304-kakxmc14	149	2	12	12	CD
cord-293304-kakxmc14	149	3	and	and	CC
cord-293304-kakxmc14	149	4	23	23	CD
cord-293304-kakxmc14	149	5	are	be	VBP
cord-293304-kakxmc14	149	6	obtained	obtain	VBN
cord-293304-kakxmc14	149	7	by	by	IN
cord-293304-kakxmc14	149	8	the	the	DT
cord-293304-kakxmc14	149	9	removal	removal	NN
cord-293304-kakxmc14	149	10	of	of	IN
cord-293304-kakxmc14	149	11	the	the	DT
cord-293304-kakxmc14	149	12	branching	branch	VBG
cord-293304-kakxmc14	149	13	methyl	methyl	NN
cord-293304-kakxmc14	149	14	group	group	NN
cord-293304-kakxmc14	149	15	from	from	IN
cord-293304-kakxmc14	149	16	CQ	CQ	NNP
cord-293304-kakxmc14	149	17	and	and	CC
cord-293304-kakxmc14	149	18	HCQ	HCQ	NNP
cord-293304-kakxmc14	149	19	structures	structure	NNS
cord-293304-kakxmc14	149	20	,	,	,
cord-293304-kakxmc14	149	21	which	which	WDT
cord-293304-kakxmc14	149	22	results	result	VBZ
cord-293304-kakxmc14	149	23	in	in	IN
cord-293304-kakxmc14	149	24	an	an	DT
cord-293304-kakxmc14	149	25	increase	increase	NN
cord-293304-kakxmc14	149	26	in	in	IN
cord-293304-kakxmc14	149	27	the	the	DT
cord-293304-kakxmc14	149	28	binding	bind	VBG
cord-293304-kakxmc14	149	29	energy	energy	NN
cord-293304-kakxmc14	149	30	to	to	IN
cord-293304-kakxmc14	149	31	−5.23	−5.23	NNP
cord-293304-kakxmc14	149	32	and	and	CC
cord-293304-kakxmc14	149	33	−5.80	−5.80	NNP
cord-293304-kakxmc14	149	34	kcal	kcal	NNP
cord-293304-kakxmc14	149	35	/	/	SYM
cord-293304-kakxmc14	149	36	mol	mol	NN
cord-293304-kakxmc14	149	37	,	,	,
cord-293304-kakxmc14	149	38	respectively	respectively	RB
cord-293304-kakxmc14	149	39	.	.	.
cord-293304-kakxmc14	150	1	Therefore	therefore	RB
cord-293304-kakxmc14	150	2	,	,	,
cord-293304-kakxmc14	150	3	it	-PRON-	PRP
cord-293304-kakxmc14	150	4	is	be	VBZ
cord-293304-kakxmc14	150	5	understood	understand	VBN
cord-293304-kakxmc14	150	6	that	that	IN
cord-293304-kakxmc14	150	7	the	the	DT
cord-293304-kakxmc14	150	8	branching	branching	NN
cord-293304-kakxmc14	150	9	next	next	RB
cord-293304-kakxmc14	150	10	to	to	IN
cord-293304-kakxmc14	150	11	the	the	DT
cord-293304-kakxmc14	150	12	−NH−	−NH−	NNP
cord-293304-kakxmc14	150	13	group	group	NN
cord-293304-kakxmc14	150	14	in	in	IN
cord-293304-kakxmc14	150	15	4-aminopentyl	4-aminopentyl	CD
cord-293304-kakxmc14	150	16	side	side	NN
cord-293304-kakxmc14	150	17	chain	chain	NN
cord-293304-kakxmc14	150	18	is	be	VBZ
cord-293304-kakxmc14	150	19	important	important	JJ
cord-293304-kakxmc14	150	20	.	.	.
cord-293304-kakxmc14	151	1	Isosteric	isosteric	JJ
cord-293304-kakxmc14	151	2	substitution	substitution	NN
cord-293304-kakxmc14	151	3	of	of	IN
cord-293304-kakxmc14	151	4	−CH	−ch	CD
cord-293304-kakxmc14	151	5	3	3	CD
cord-293304-kakxmc14	151	6	group	group	NN
cord-293304-kakxmc14	151	7	in	in	IN
cord-293304-kakxmc14	151	8	compounds	compound	NNS
cord-293304-kakxmc14	151	9	21	21	CD
cord-293304-kakxmc14	151	10	,	,	,
cord-293304-kakxmc14	151	11	22	22	CD
cord-293304-kakxmc14	151	12	,	,	,
cord-293304-kakxmc14	151	13	and	and	CC
cord-293304-kakxmc14	151	14	26	26	CD
cord-293304-kakxmc14	151	15	with	with	IN
cord-293304-kakxmc14	151	16	−OH	−oh	ADD
cord-293304-kakxmc14	151	17	,	,	,
cord-293304-kakxmc14	151	18	−NH	−NH	NNP
cord-293304-kakxmc14	151	19	2	2	CD
cord-293304-kakxmc14	151	20	,	,	,
cord-293304-kakxmc14	151	21	and	and	CC
cord-293304-kakxmc14	151	22	−CF	−CF	NFP
cord-293304-kakxmc14	151	23	3	3	CD
cord-293304-kakxmc14	151	24	results	result	NNS
cord-293304-kakxmc14	151	25	in	in	IN
cord-293304-kakxmc14	151	26	binding	bind	VBG
cord-293304-kakxmc14	151	27	energies	energy	NNS
cord-293304-kakxmc14	152	1	−5.75	−5.75	NNP
cord-293304-kakxmc14	152	2	,	,	,
cord-293304-kakxmc14	152	3	−7.21	−7.21	NNP
cord-293304-kakxmc14	152	4	,	,	,
cord-293304-kakxmc14	152	5	and	and	CC
cord-293304-kakxmc14	152	6	−5.25	−5.25	NNP
cord-293304-kakxmc14	152	7	kcal	kcal	NNP
cord-293304-kakxmc14	152	8	/	/	SYM
cord-293304-kakxmc14	152	9	mol	mol	NN
cord-293304-kakxmc14	152	10	,	,	,
cord-293304-kakxmc14	152	11	respectively	respectively	RB
cord-293304-kakxmc14	152	12	.	.	.
cord-293304-kakxmc14	153	1	Substitution	substitution	NN
cord-293304-kakxmc14	153	2	with	with	IN
cord-293304-kakxmc14	153	3	NH	NH	NNP
cord-293304-kakxmc14	153	4	2	2	CD
cord-293304-kakxmc14	153	5	resulted	result	VBD
cord-293304-kakxmc14	153	6	in	in	IN
cord-293304-kakxmc14	153	7	a	a	DT
cord-293304-kakxmc14	153	8	decrease	decrease	NN
cord-293304-kakxmc14	153	9	in	in	IN
cord-293304-kakxmc14	153	10	binding	bind	VBG
cord-293304-kakxmc14	153	11	energy	energy	NN
cord-293304-kakxmc14	153	12	compared	compare	VBN
cord-293304-kakxmc14	153	13	to	to	IN
cord-293304-kakxmc14	153	14	HCQ	HCQ	NNP
cord-293304-kakxmc14	153	15	by	by	IN
cord-293304-kakxmc14	153	16	a	a	DT
cord-293304-kakxmc14	153	17	factor	factor	NN
cord-293304-kakxmc14	153	18	of	of	IN
cord-293304-kakxmc14	153	19	−0.63	−0.63	NNP
cord-293304-kakxmc14	153	20	kcal	kcal	NNP
cord-293304-kakxmc14	153	21	/	/	SYM
cord-293304-kakxmc14	153	22	mol	mol	NNP
cord-293304-kakxmc14	153	23	,	,	,
cord-293304-kakxmc14	153	24	which	which	WDT
cord-293304-kakxmc14	153	25	means	mean	VBZ
cord-293304-kakxmc14	153	26	that	that	IN
cord-293304-kakxmc14	153	27	an	an	DT
cord-293304-kakxmc14	153	28	extra	extra	JJ
cord-293304-kakxmc14	153	29	0.63	0.63	CD
cord-293304-kakxmc14	153	30	kcal	kcal	NNP
cord-293304-kakxmc14	153	31	/	/	SYM
cord-293304-kakxmc14	153	32	mol	mol	NN
cord-293304-kakxmc14	153	33	of	of	IN
cord-293304-kakxmc14	153	34	energy	energy	NN
cord-293304-kakxmc14	153	35	is	be	VBZ
cord-293304-kakxmc14	153	36	released	release	VBN
cord-293304-kakxmc14	153	37	while	while	IN
cord-293304-kakxmc14	153	38	forming	form	VBG
cord-293304-kakxmc14	153	39	a	a	DT
cord-293304-kakxmc14	153	40	docked	dock	VBN
cord-293304-kakxmc14	153	41	complex	complex	NN
cord-293304-kakxmc14	153	42	,	,	,
cord-293304-kakxmc14	153	43	which	which	WDT
cord-293304-kakxmc14	153	44	is	be	VBZ
cord-293304-kakxmc14	153	45	more	more	RBR
cord-293304-kakxmc14	153	46	stable	stable	JJ
cord-293304-kakxmc14	153	47	than	than	IN
cord-293304-kakxmc14	153	48	that	that	DT
cord-293304-kakxmc14	153	49	of	of	IN
cord-293304-kakxmc14	153	50	HCQ	HCQ	NNP
cord-293304-kakxmc14	153	51	.	.	.
cord-293304-kakxmc14	154	1	An	an	DT
cord-293304-kakxmc14	154	2	increase	increase	NN
cord-293304-kakxmc14	154	3	in	in	IN
cord-293304-kakxmc14	154	4	binding	bind	VBG
cord-293304-kakxmc14	154	5	energy	energy	NN
cord-293304-kakxmc14	154	6	due	due	IN
cord-293304-kakxmc14	154	7	to	to	IN
cord-293304-kakxmc14	154	8	the	the	DT
cord-293304-kakxmc14	154	9	variation	variation	NN
cord-293304-kakxmc14	154	10	of	of	IN
cord-293304-kakxmc14	154	11	side	side	NN
cord-293304-kakxmc14	154	12	chain	chain	NN
cord-293304-kakxmc14	154	13	length	length	NN
cord-293304-kakxmc14	154	14	in	in	IN
cord-293304-kakxmc14	154	15	CQ	CQ	NNP
cord-293304-kakxmc14	154	16	and	and	CC
cord-293304-kakxmc14	154	17	HCQ	HCQ	NNP
cord-293304-kakxmc14	154	18	structures	structure	NNS
cord-293304-kakxmc14	154	19	of	of	IN
cord-293304-kakxmc14	154	20	compounds	compound	NNS
cord-293304-kakxmc14	154	21	6	6	CD
cord-293304-kakxmc14	154	22	,	,	,
cord-293304-kakxmc14	154	23	9	9	CD
cord-293304-kakxmc14	154	24	,	,	,
cord-293304-kakxmc14	154	25	11	11	CD
cord-293304-kakxmc14	154	26	,	,	,
cord-293304-kakxmc14	154	27	14	14	CD
cord-293304-kakxmc14	154	28	,	,	,
cord-293304-kakxmc14	154	29	15	15	CD
cord-293304-kakxmc14	154	30	,	,	,
cord-293304-kakxmc14	154	31	16	16	CD
cord-293304-kakxmc14	154	32	,	,	,
cord-293304-kakxmc14	154	33	17	17	CD
cord-293304-kakxmc14	154	34	,	,	,
cord-293304-kakxmc14	154	35	18	18	CD
cord-293304-kakxmc14	154	36	,	,	,
cord-293304-kakxmc14	154	37	and	and	CC
cord-293304-kakxmc14	154	38	19	19	CD
cord-293304-kakxmc14	154	39	makes	make	VBZ
cord-293304-kakxmc14	154	40	them	-PRON-	PRP
cord-293304-kakxmc14	154	41	less	less	RBR
cord-293304-kakxmc14	154	42	stable	stable	JJ
cord-293304-kakxmc14	154	43	complexes	complex	NNS
cord-293304-kakxmc14	154	44	with	with	IN
cord-293304-kakxmc14	154	45	the	the	DT
cord-293304-kakxmc14	154	46	protein	protein	NN
cord-293304-kakxmc14	154	47	than	than	IN
cord-293304-kakxmc14	154	48	with	with	IN
cord-293304-kakxmc14	154	49	CQ	CQ	NNP
cord-293304-kakxmc14	154	50	and	and	CC
cord-293304-kakxmc14	154	51	HCQ	HCQ	NNP
cord-293304-kakxmc14	154	52	.	.	.
cord-293304-kakxmc14	155	1	Therefore	therefore	RB
cord-293304-kakxmc14	155	2	,	,	,
cord-293304-kakxmc14	155	3	the	the	DT
cord-293304-kakxmc14	155	4	chain	chain	NN
cord-293304-kakxmc14	155	5	length	length	NN
cord-293304-kakxmc14	155	6	of	of	IN
cord-293304-kakxmc14	155	7	4-aminopentyl	4-aminopentyl	CD
cord-293304-kakxmc14	155	8	group	group	NN
cord-293304-kakxmc14	155	9	is	be	VBZ
cord-293304-kakxmc14	155	10	optimal	optimal	JJ
cord-293304-kakxmc14	155	11	for	for	IN
cord-293304-kakxmc14	155	12	showing	show	VBG
cord-293304-kakxmc14	155	13	biological	biological	JJ
cord-293304-kakxmc14	155	14	activity	activity	NN
cord-293304-kakxmc14	155	15	.	.	.
cord-293304-kakxmc14	156	1	When	when	WRB
cord-293304-kakxmc14	156	2	an	an	DT
cord-293304-kakxmc14	156	3	additional	additional	JJ
cord-293304-kakxmc14	156	4	−OH	−oh	CD
cord-293304-kakxmc14	156	5	group	group	NN
cord-293304-kakxmc14	156	6	is	be	VBZ
cord-293304-kakxmc14	156	7	added	add	VBN
cord-293304-kakxmc14	156	8	to	to	IN
cord-293304-kakxmc14	156	9	the	the	DT
cord-293304-kakxmc14	156	10	ethyl	ethyl	NN
cord-293304-kakxmc14	156	11	chain	chain	NN
cord-293304-kakxmc14	156	12	of	of	IN
cord-293304-kakxmc14	156	13	HCQ	HCQ	NNP
cord-293304-kakxmc14	156	14	resulting	result	VBG
cord-293304-kakxmc14	156	15	in	in	IN
cord-293304-kakxmc14	156	16	2-[(4aminopentyl)(2-hydroxyethyl)amino]ethan-1-ol	2-[(4aminopentyl)(2-hydroxyethyl)amino]ethan-1-ol	CD
cord-293304-kakxmc14	156	17	side	side	NN
cord-293304-kakxmc14	156	18	chain	chain	NN
cord-293304-kakxmc14	156	19	as	as	IN
cord-293304-kakxmc14	156	20	in	in	IN
cord-293304-kakxmc14	156	21	compound	compound	NN
cord-293304-kakxmc14	156	22	13	13	CD
cord-293304-kakxmc14	156	23	,	,	,
cord-293304-kakxmc14	156	24	as	as	IN
cord-293304-kakxmc14	156	25	a	a	DT
cord-293304-kakxmc14	156	26	result	result	NN
cord-293304-kakxmc14	156	27	,	,	,
cord-293304-kakxmc14	156	28	the	the	DT
cord-293304-kakxmc14	156	29	binding	bind	VBG
cord-293304-kakxmc14	156	30	energy	energy	NN
cord-293304-kakxmc14	156	31	is	be	VBZ
cord-293304-kakxmc14	156	32	decreased	decrease	VBN
cord-293304-kakxmc14	156	33	to	to	IN
cord-293304-kakxmc14	156	34	−6.0	−6.0	CD
cord-293304-kakxmc14	156	35	kcal	kcal	NNP
cord-293304-kakxmc14	156	36	/	/	SYM
cord-293304-kakxmc14	156	37	mol	mol	NN
cord-293304-kakxmc14	156	38	.	.	.
cord-293304-kakxmc14	157	1	Therefore	therefore	RB
cord-293304-kakxmc14	157	2	,	,	,
cord-293304-kakxmc14	157	3	the	the	DT
cord-293304-kakxmc14	157	4	−OH	−oh	CD
cord-293304-kakxmc14	157	5	group	group	NN
cord-293304-kakxmc14	157	6	at	at	IN
cord-293304-kakxmc14	157	7	one	one	CD
cord-293304-kakxmc14	157	8	terminal	terminal	JJ
cord-293304-kakxmc14	157	9	ethyl	ethyl	NN
cord-293304-kakxmc14	157	10	chain	chain	NN
cord-293304-kakxmc14	157	11	only	only	RB
cord-293304-kakxmc14	157	12	is	be	VBZ
cord-293304-kakxmc14	157	13	required	require	VBN
cord-293304-kakxmc14	157	14	for	for	IN
cord-293304-kakxmc14	157	15	their	-PRON-	PRP$
cord-293304-kakxmc14	157	16	inhibitory	inhibitory	JJ
cord-293304-kakxmc14	157	17	activity	activity	NN
cord-293304-kakxmc14	157	18	.	.	.
cord-293304-kakxmc14	158	1	Rearrangement	rearrangement	NN
cord-293304-kakxmc14	158	2	of	of	IN
cord-293304-kakxmc14	158	3	the	the	DT
cord-293304-kakxmc14	158	4	amino	amino	NN
cord-293304-kakxmc14	158	5	side	side	NN
cord-293304-kakxmc14	158	6	chain	chain	NN
cord-293304-kakxmc14	158	7	from	from	IN
cord-293304-kakxmc14	158	8	the	the	DT
cord-293304-kakxmc14	158	9	fourth	fourth	JJ
cord-293304-kakxmc14	158	10	position	position	NN
cord-293304-kakxmc14	158	11	to	to	IN
cord-293304-kakxmc14	158	12	fifth	fifth	JJ
cord-293304-kakxmc14	158	13	position	position	NN
cord-293304-kakxmc14	158	14	of	of	IN
cord-293304-kakxmc14	158	15	quinoline	quinoline	JJ
cord-293304-kakxmc14	158	16	ring	ring	NN
cord-293304-kakxmc14	158	17	in	in	IN
cord-293304-kakxmc14	158	18	HCQ	HCQ	NNP
cord-293304-kakxmc14	158	19	(	(	-LRB-
cord-293304-kakxmc14	158	20	molecule	molecule	NN
cord-293304-kakxmc14	158	21	33	33	CD
cord-293304-kakxmc14	158	22	)	)	-RRB-
cord-293304-kakxmc14	158	23	increased	increase	VBD
cord-293304-kakxmc14	158	24	the	the	DT
cord-293304-kakxmc14	158	25	binding	bind	VBG
cord-293304-kakxmc14	158	26	energy	energy	NN
cord-293304-kakxmc14	158	27	by	by	IN
cord-293304-kakxmc14	158	28	0.53	0.53	CD
cord-293304-kakxmc14	158	29	kcal	kcal	NNP
cord-293304-kakxmc14	158	30	/	/	SYM
cord-293304-kakxmc14	158	31	mol	mol	NN
cord-293304-kakxmc14	158	32	.	.	.
cord-293304-kakxmc14	159	1	Replacement	replacement	NN
cord-293304-kakxmc14	159	2	of	of	IN
cord-293304-kakxmc14	159	3	quinoline	quinoline	JJ
cord-293304-kakxmc14	159	4	scaffold	scaffold	NN
cord-293304-kakxmc14	159	5	by	by	IN
cord-293304-kakxmc14	159	6	isoquinoline	isoquinoline	NNP
cord-293304-kakxmc14	159	7	scaffold	scaffold	NN
cord-293304-kakxmc14	159	8	also	also	RB
cord-293304-kakxmc14	159	9	increased	increase	VBD
cord-293304-kakxmc14	159	10	the	the	DT
cord-293304-kakxmc14	159	11	binding	bind	VBG
cord-293304-kakxmc14	159	12	energy	energy	NN
cord-293304-kakxmc14	159	13	by	by	IN
cord-293304-kakxmc14	159	14	an	an	DT
cord-293304-kakxmc14	159	15	amount	amount	NN
cord-293304-kakxmc14	159	16	of	of	IN
cord-293304-kakxmc14	159	17	0.61	0.61	CD
cord-293304-kakxmc14	159	18	kcal/	kcal/	NNS
cord-293304-kakxmc14	159	19	mol	mol	NN
cord-293304-kakxmc14	159	20	.	.	.
cord-293304-kakxmc14	160	1	The	the	DT
cord-293304-kakxmc14	160	2	CQ	CQ	NNP
cord-293304-kakxmc14	160	3	,	,	,
cord-293304-kakxmc14	160	4	HCQ	HCQ	NNP
cord-293304-kakxmc14	160	5	,	,	,
cord-293304-kakxmc14	160	6	and	and	CC
cord-293304-kakxmc14	160	7	its	-PRON-	PRP$
cord-293304-kakxmc14	160	8	33	33	CD
cord-293304-kakxmc14	160	9	analogs	analog	NNS
cord-293304-kakxmc14	160	10	taken	take	VBN
cord-293304-kakxmc14	160	11	for	for	IN
cord-293304-kakxmc14	160	12	this	this	DT
cord-293304-kakxmc14	160	13	study	study	NN
cord-293304-kakxmc14	160	14	were	be	VBD
cord-293304-kakxmc14	160	15	subjected	subject	VBN
cord-293304-kakxmc14	160	16	to	to	IN
cord-293304-kakxmc14	160	17	MLR	MLR	NNP
cord-293304-kakxmc14	160	18	analysis	analysis	NN
cord-293304-kakxmc14	160	19	.	.	.
cord-293304-kakxmc14	161	1	Regression	regression	NN
cord-293304-kakxmc14	161	2	models	model	NNS
cord-293304-kakxmc14	161	3	were	be	VBD
cord-293304-kakxmc14	161	4	generated	generate	VBN
cord-293304-kakxmc14	161	5	with	with	IN
cord-293304-kakxmc14	161	6	binding	bind	VBG
cord-293304-kakxmc14	161	7	energy	energy	NN
cord-293304-kakxmc14	161	8	as	as	IN
cord-293304-kakxmc14	161	9	the	the	DT
cord-293304-kakxmc14	161	10	response	response	NN
cord-293304-kakxmc14	161	11	and	and	CC
cord-293304-kakxmc14	161	12	molecular	molecular	JJ
cord-293304-kakxmc14	161	13	descriptors	descriptor	NNS
cord-293304-kakxmc14	161	14	as	as	IN
cord-293304-kakxmc14	161	15	the	the	DT
cord-293304-kakxmc14	161	16	variables	variable	NNS
cord-293304-kakxmc14	161	17	.	.	.
cord-293304-kakxmc14	162	1	Many	many	JJ
cord-293304-kakxmc14	162	2	models	model	NNS
cord-293304-kakxmc14	162	3	were	be	VBD
cord-293304-kakxmc14	162	4	generated	generate	VBN
cord-293304-kakxmc14	162	5	by	by	IN
cord-293304-kakxmc14	162	6	varying	vary	VBG
cord-293304-kakxmc14	162	7	1−5	1−5	CD
cord-293304-kakxmc14	162	8	variables	variable	NNS
cord-293304-kakxmc14	162	9	at	at	IN
cord-293304-kakxmc14	162	10	a	a	DT
cord-293304-kakxmc14	162	11	time	time	NN
cord-293304-kakxmc14	162	12	from	from	IN
cord-293304-kakxmc14	162	13	a	a	DT
cord-293304-kakxmc14	162	14	set	set	NN
cord-293304-kakxmc14	162	15	of	of	IN
cord-293304-kakxmc14	162	16	1602	1602	CD
cord-293304-kakxmc14	162	17	descriptors	descriptor	NNS
cord-293304-kakxmc14	162	18	.	.	.
cord-293304-kakxmc14	163	1	The	the	DT
cord-293304-kakxmc14	163	2	fitness	fitness	NN
cord-293304-kakxmc14	163	3	criteria	criterion	NNS
cord-293304-kakxmc14	163	4	of	of	IN
cord-293304-kakxmc14	163	5	a	a	DT
cord-293304-kakxmc14	163	6	model	model	NN
cord-293304-kakxmc14	163	7	include	include	VBP
cord-293304-kakxmc14	163	8	R	r	NN
cord-293304-kakxmc14	163	9	2	2	CD
cord-293304-kakxmc14	163	10	≥	≥	CD
cord-293304-kakxmc14	163	11	0.6	0.6	CD
cord-293304-kakxmc14	163	12	,	,	,
cord-293304-kakxmc14	163	13	R	r	NN
cord-293304-kakxmc14	163	14	2	2	CD
cord-293304-kakxmc14	163	15	adj	adj	JJ
cord-293304-kakxmc14	163	16	≥	≥	NNP
cord-293304-kakxmc14	163	17	0.6	0.6	CD
cord-293304-kakxmc14	163	18	,	,	,
cord-293304-kakxmc14	163	19	Q	q	NN
cord-293304-kakxmc14	163	20	2	2	CD
cord-293304-kakxmc14	163	21	loo	loo	NNP
cord-293304-kakxmc14	163	22	≥	≥	CD
cord-293304-kakxmc14	163	23	0.6	0.6	CD
cord-293304-kakxmc14	163	24	,	,	,
cord-293304-kakxmc14	163	25	high	high	JJ
cord-293304-kakxmc14	163	26	value	value	NN
cord-293304-kakxmc14	163	27	for	for	IN
cord-293304-kakxmc14	163	28	Fisher	Fisher	NNP
cord-293304-kakxmc14	163	29	ratio	ratio	NN
cord-293304-kakxmc14	163	30	(	(	-LRB-
cord-293304-kakxmc14	163	31	F	F	NNP
cord-293304-kakxmc14	163	32	)	)	-RRB-
cord-293304-kakxmc14	163	33	,	,	,
cord-293304-kakxmc14	163	34	low	low	JJ
cord-293304-kakxmc14	163	35	regression	regression	NN
cord-293304-kakxmc14	163	36	standard	standard	NN
cord-293304-kakxmc14	163	37	deviation	deviation	NN
cord-293304-kakxmc14	163	38	(	(	-LRB-
cord-293304-kakxmc14	163	39	s	s	NN
cord-293304-kakxmc14	163	40	)	)	-RRB-
cord-293304-kakxmc14	163	41	,	,	,
cord-293304-kakxmc14	163	42	lower	low	JJR
cord-293304-kakxmc14	163	43	correlation	correlation	NN
cord-293304-kakxmc14	163	44	between	between	IN
cord-293304-kakxmc14	163	45	descriptors	descriptor	NNS
cord-293304-kakxmc14	163	46	(	(	-LRB-
cord-293304-kakxmc14	163	47	K	K	NNP
cord-293304-kakxmc14	163	48	xx	xx	CD
cord-293304-kakxmc14	163	49	)	)	-RRB-
cord-293304-kakxmc14	163	50	,	,	,
cord-293304-kakxmc14	163	51	positive	positive	JJ
cord-293304-kakxmc14	163	52	value	value	NN
cord-293304-kakxmc14	163	53	for	for	IN
cord-293304-kakxmc14	163	54	δ	δ	NNP
cord-293304-kakxmc14	163	55	k	k	NNP
cord-293304-kakxmc14	163	56	,	,	,
cord-293304-kakxmc14	163	57	which	which	WDT
cord-293304-kakxmc14	163	58	is	be	VBZ
cord-293304-kakxmc14	163	59	the	the	DT
cord-293304-kakxmc14	163	60	difference	difference	NN
cord-293304-kakxmc14	163	61	in	in	IN
cord-293304-kakxmc14	163	62	correlation	correlation	NN
cord-293304-kakxmc14	163	63	between	between	IN
cord-293304-kakxmc14	163	64	descriptors	descriptor	NNS
cord-293304-kakxmc14	163	65	and	and	CC
cord-293304-kakxmc14	163	66	the	the	DT
cord-293304-kakxmc14	163	67	response	response	NN
cord-293304-kakxmc14	163	68	(	(	-LRB-
cord-293304-kakxmc14	163	69	y	y	NN
cord-293304-kakxmc14	163	70	)	)	-RRB-
cord-293304-kakxmc14	163	71	value	value	NN
cord-293304-kakxmc14	163	72	and	and	CC
cord-293304-kakxmc14	163	73	correlation	correlation	NN
cord-293304-kakxmc14	163	74	among	among	IN
cord-293304-kakxmc14	163	75	descriptors	descriptor	NNS
cord-293304-kakxmc14	163	76	,	,	,
cord-293304-kakxmc14	163	77	and	and	CC
cord-293304-kakxmc14	163	78	smaller	small	JJR
cord-293304-kakxmc14	163	79	root−mean−squared	root−mean−squared	JJ
cord-293304-kakxmc14	163	80	error	error	NN
cord-293304-kakxmc14	163	81	for	for	IN
cord-293304-kakxmc14	163	82	training	training	NN
cord-293304-kakxmc14	163	83	calculation	calculation	NN
cord-293304-kakxmc14	163	84	(	(	-LRB-
cord-293304-kakxmc14	163	85	RMSE	RMSE	NNP
cord-293304-kakxmc14	163	86	tr	tr	NN
cord-293304-kakxmc14	163	87	)	)	-RRB-
cord-293304-kakxmc14	163	88	.	.	.
cord-293304-kakxmc14	164	1	51	51	CD
cord-293304-kakxmc14	164	2	,	,	,
cord-293304-kakxmc14	164	3	52	52	CD
cord-293304-kakxmc14	165	1	The	the	DT
cord-293304-kakxmc14	165	2	parameters	parameter	NNS
cord-293304-kakxmc14	165	3	of	of	IN
cord-293304-kakxmc14	165	4	the	the	DT
cord-293304-kakxmc14	165	5	best	good	JJS
cord-293304-kakxmc14	165	6	five	five	CD
cord-293304-kakxmc14	165	7	models	model	NNS
cord-293304-kakxmc14	165	8	calculated	calculate	VBN
cord-293304-kakxmc14	165	9	are	be	VBP
cord-293304-kakxmc14	165	10	given	give	VBN
cord-293304-kakxmc14	165	11	in	in	IN
cord-293304-kakxmc14	165	12	Table	Table	NNP
cord-293304-kakxmc14	165	13	3	3	CD
cord-293304-kakxmc14	165	14	.	.	.
cord-293304-kakxmc14	166	1	Considering	consider	VBG
cord-293304-kakxmc14	166	2	all	all	PDT
cord-293304-kakxmc14	166	3	the	the	DT
cord-293304-kakxmc14	166	4	models	model	NNS
cord-293304-kakxmc14	166	5	generated	generate	VBN
cord-293304-kakxmc14	166	6	,	,	,
cord-293304-kakxmc14	166	7	model	model	NN
cord-293304-kakxmc14	166	8	1	1	CD
cord-293304-kakxmc14	166	9	has	have	VBZ
cord-293304-kakxmc14	166	10	the	the	DT
cord-293304-kakxmc14	166	11	highest	high	JJS
cord-293304-kakxmc14	166	12	fitness	fitness	NN
cord-293304-kakxmc14	166	13	score	score	NN
cord-293304-kakxmc14	166	14	.	.	.
cord-293304-kakxmc14	167	1	However	however	RB
cord-293304-kakxmc14	167	2	,	,	,
cord-293304-kakxmc14	167	3	upon	upon	IN
cord-293304-kakxmc14	167	4	inspecting	inspect	VBG
cord-293304-kakxmc14	167	5	its	-PRON-	PRP$
cord-293304-kakxmc14	167	6	external	external	JJ
cord-293304-kakxmc14	167	7	validation	validation	NN
cord-293304-kakxmc14	167	8	parameters	parameter	NNS
cord-293304-kakxmc14	167	9	RMSE	RMSE	NNP
cord-293304-kakxmc14	167	10	ext	ext	NN
cord-293304-kakxmc14	167	11	=	=	SYM
cord-293304-kakxmc14	167	12	0.9003	0.9003	CD
cord-293304-kakxmc14	167	13	and	and	CC
cord-293304-kakxmc14	167	14	R	R	NNP
cord-293304-kakxmc14	167	15	2	2	CD
cord-293304-kakxmc14	167	16	ext	ext	NN
cord-293304-kakxmc14	167	17	=	=	SYM
cord-293304-kakxmc14	167	18	0.3245	0.3245	CD
cord-293304-kakxmc14	167	19	,	,	,
cord-293304-kakxmc14	167	20	the	the	DT
cord-293304-kakxmc14	167	21	values	value	NNS
cord-293304-kakxmc14	167	22	did	do	VBD
cord-293304-kakxmc14	167	23	not	not	RB
cord-293304-kakxmc14	167	24	meet	meet	VB
cord-293304-kakxmc14	167	25	the	the	DT
cord-293304-kakxmc14	167	26	cutoff	cutoff	NN
cord-293304-kakxmc14	167	27	and	and	CC
cord-293304-kakxmc14	167	28	hence	hence	RB
cord-293304-kakxmc14	167	29	show	show	VB
cord-293304-kakxmc14	167	30	poor	poor	JJ
cord-293304-kakxmc14	167	31	predictability	predictability	NN
cord-293304-kakxmc14	167	32	.	.	.
cord-293304-kakxmc14	168	1	For	for	IN
cord-293304-kakxmc14	168	2	a	a	DT
cord-293304-kakxmc14	168	3	good	good	JJ
cord-293304-kakxmc14	168	4	prediction	prediction	NN
cord-293304-kakxmc14	168	5	,	,	,
cord-293304-kakxmc14	168	6	RMSE	RMSE	NNP
cord-293304-kakxmc14	168	7	ext	ext	NN
cord-293304-kakxmc14	168	8	should	should	MD
cord-293304-kakxmc14	168	9	not	not	RB
cord-293304-kakxmc14	168	10	vary	vary	VB
cord-293304-kakxmc14	168	11	much	much	RB
cord-293304-kakxmc14	168	12	from	from	IN
cord-293304-kakxmc14	168	13	RMSE	RMSE	NNP
cord-293304-kakxmc14	168	14	tr	tr	NN
cord-293304-kakxmc14	168	15	(	(	-LRB-
cord-293304-kakxmc14	168	16	difference	difference	NN
cord-293304-kakxmc14	168	17	should	should	MD
cord-293304-kakxmc14	168	18	be	be	VB
cord-293304-kakxmc14	168	19	less	less	JJR
cord-293304-kakxmc14	168	20	)	)	-RRB-
cord-293304-kakxmc14	168	21	and	and	CC
cord-293304-kakxmc14	168	22	R	R	NNP
cord-293304-kakxmc14	168	23	2	2	CD
cord-293304-kakxmc14	168	24	ext	ext	NN
cord-293304-kakxmc14	168	25	should	should	MD
cord-293304-kakxmc14	168	26	be	be	VB
cord-293304-kakxmc14	168	27	greater	great	JJR
cord-293304-kakxmc14	168	28	than	than	IN
cord-293304-kakxmc14	168	29	0.6	0.6	CD
cord-293304-kakxmc14	168	30	.	.	.
cord-293304-kakxmc14	169	1	Model	model	NN
cord-293304-kakxmc14	169	2	2	2	CD
cord-293304-kakxmc14	169	3	was	be	VBD
cord-293304-kakxmc14	169	4	selected	select	VBN
cord-293304-kakxmc14	169	5	for	for	IN
cord-293304-kakxmc14	169	6	further	further	JJ
cord-293304-kakxmc14	169	7	studies	study	NNS
cord-293304-kakxmc14	169	8	since	since	IN
cord-293304-kakxmc14	169	9	it	-PRON-	PRP
cord-293304-kakxmc14	169	10	was	be	VBD
cord-293304-kakxmc14	169	11	the	the	DT
cord-293304-kakxmc14	169	12	best	good	JJS
cord-293304-kakxmc14	169	13	fit	fit	JJ
cord-293304-kakxmc14	169	14	model	model	NN
cord-293304-kakxmc14	169	15	with	with	IN
cord-293304-kakxmc14	169	16	next	next	RB
cord-293304-kakxmc14	169	17	highest	high	JJS
cord-293304-kakxmc14	169	18	R	r	NN
cord-293304-kakxmc14	169	19	2	2	CD
cord-293304-kakxmc14	169	20	and	and	CC
cord-293304-kakxmc14	169	21	Q	Q	NNP
cord-293304-kakxmc14	169	22	2	2	CD
cord-293304-kakxmc14	169	23	loo	loo	NN
cord-293304-kakxmc14	169	24	,	,	,
cord-293304-kakxmc14	169	25	which	which	WDT
cord-293304-kakxmc14	169	26	represents	represent	VBZ
cord-293304-kakxmc14	169	27	the	the	DT
cord-293304-kakxmc14	169	28	fitness	fitness	NN
cord-293304-kakxmc14	169	29	,	,	,
cord-293304-kakxmc14	169	30	robustness	robustness	NN
cord-293304-kakxmc14	169	31	of	of	IN
cord-293304-kakxmc14	169	32	the	the	DT
cord-293304-kakxmc14	169	33	model	model	NN
cord-293304-kakxmc14	169	34	,	,	,
cord-293304-kakxmc14	169	35	and	and	CC
cord-293304-kakxmc14	169	36	the	the	DT
cord-293304-kakxmc14	169	37	proximity	proximity	NN
cord-293304-kakxmc14	169	38	of	of	IN
cord-293304-kakxmc14	169	39	actual	actual	JJ
cord-293304-kakxmc14	169	40	and	and	CC
cord-293304-kakxmc14	169	41	predicted	predict	VBD
cord-293304-kakxmc14	169	42	binding	bind	VBG
cord-293304-kakxmc14	169	43	energy	energy	NN
cord-293304-kakxmc14	169	44	values	value	NNS
cord-293304-kakxmc14	169	45	.	.	.
cord-293304-kakxmc14	170	1	The	the	DT
cord-293304-kakxmc14	170	2	model	model	NN
cord-293304-kakxmc14	170	3	was	be	VBD
cord-293304-kakxmc14	170	4	built	build	VBN
cord-293304-kakxmc14	170	5	by	by	IN
cord-293304-kakxmc14	170	6	incorporating	incorporate	VBG
cord-293304-kakxmc14	170	7	the	the	DT
cord-293304-kakxmc14	170	8	compounds	compound	NNS
cord-293304-kakxmc14	170	9	2	2	CD
cord-293304-kakxmc14	170	10	,	,	,
cord-293304-kakxmc14	170	11	5	5	CD
cord-293304-kakxmc14	170	12	,	,	,
cord-293304-kakxmc14	170	13	11	11	CD
cord-293304-kakxmc14	170	14	,	,	,
cord-293304-kakxmc14	170	15	21	21	CD
cord-293304-kakxmc14	170	16	,	,	,
cord-293304-kakxmc14	170	17	26	26	CD
cord-293304-kakxmc14	170	18	,	,	,
cord-293304-kakxmc14	170	19	28	28	CD
cord-293304-kakxmc14	170	20	,	,	,
cord-293304-kakxmc14	170	21	and	and	CC
cord-293304-kakxmc14	170	22	30	30	CD
cord-293304-kakxmc14	170	23	in	in	IN
cord-293304-kakxmc14	170	24	the	the	DT
cord-293304-kakxmc14	170	25	test	test	NN
cord-293304-kakxmc14	170	26	set	set	VBN
cord-293304-kakxmc14	170	27	and	and	CC
cord-293304-kakxmc14	170	28	all	all	DT
cord-293304-kakxmc14	170	29	others	other	NNS
cord-293304-kakxmc14	170	30	in	in	IN
cord-293304-kakxmc14	170	31	the	the	DT
cord-293304-kakxmc14	170	32	training	training	NN
cord-293304-kakxmc14	170	33	set	set	NN
cord-293304-kakxmc14	170	34	.	.	.
cord-293304-kakxmc14	171	1	Thus	thus	RB
cord-293304-kakxmc14	171	2	,	,	,
cord-293304-kakxmc14	171	3	the	the	DT
cord-293304-kakxmc14	171	4	binding	bind	VBG
cord-293304-kakxmc14	171	5	energy	energy	NN
cord-293304-kakxmc14	171	6	,	,	,
cord-293304-kakxmc14	171	7	the	the	DT
cord-293304-kakxmc14	171	8	response	response	NN
cord-293304-kakxmc14	171	9	value	value	NN
cord-293304-kakxmc14	171	10	(	(	-LRB-
cord-293304-kakxmc14	171	11	y	y	NNP
cord-293304-kakxmc14	171	12	)	)	-RRB-
cord-293304-kakxmc14	171	13	,	,	,
cord-293304-kakxmc14	171	14	can	can	MD
cord-293304-kakxmc14	171	15	be	be	VB
cord-293304-kakxmc14	171	16	expressed	express	VBN
cord-293304-kakxmc14	171	17	in	in	IN
cord-293304-kakxmc14	171	18	terms	term	NNS
cord-293304-kakxmc14	171	19	of	of	IN
cord-293304-kakxmc14	171	20	the	the	DT
cord-293304-kakxmc14	171	21	descriptors	descriptor	NNS
cord-293304-kakxmc14	171	22	considered	consider	VBN
cord-293304-kakxmc14	171	23	for	for	IN
cord-293304-kakxmc14	171	24	the	the	DT
cord-293304-kakxmc14	171	25	generation	generation	NN
cord-293304-kakxmc14	171	26	of	of	IN
cord-293304-kakxmc14	171	27	model	model	NN
cord-293304-kakxmc14	171	28	2	2	CD
cord-293304-kakxmc14	171	29	in	in	IN
cord-293304-kakxmc14	171	30	the	the	DT
cord-293304-kakxmc14	171	31	form	form	NN
cord-293304-kakxmc14	171	32	of	of	IN
cord-293304-kakxmc14	171	33	a	a	DT
cord-293304-kakxmc14	171	34	linear	linear	JJ
cord-293304-kakxmc14	171	35	relationship	relationship	NN
cord-293304-kakxmc14	171	36	y	y	NNP
cord-293304-kakxmc14	171	37	=	=	NN
cord-293304-kakxmc14	172	1	Σm	Σm	NNS
cord-293304-kakxmc14	173	1	i	i	PRP
cord-293304-kakxmc14	174	1	x	x	LS
cord-293304-kakxmc14	175	1	i	i	PRP
cord-293304-kakxmc14	175	2	+	+	CC
cord-293304-kakxmc14	176	1	c	c	LS
cord-293304-kakxmc14	176	2	where	where	WRB
cord-293304-kakxmc14	176	3	m	m	NNP
cord-293304-kakxmc14	176	4	i	i	PRP
cord-293304-kakxmc14	176	5	is	be	VBZ
cord-293304-kakxmc14	176	6	the	the	DT
cord-293304-kakxmc14	176	7	coefficient	coefficient	NN
cord-293304-kakxmc14	176	8	obtained	obtain	VBN
cord-293304-kakxmc14	176	9	for	for	IN
cord-293304-kakxmc14	176	10	each	each	DT
cord-293304-kakxmc14	176	11	descriptor	descriptor	NN
cord-293304-kakxmc14	176	12	in	in	IN
cord-293304-kakxmc14	176	13	MLR	MLR	NNP
cord-293304-kakxmc14	176	14	model	model	NN
cord-293304-kakxmc14	177	1	and	and	CC
cord-293304-kakxmc14	177	2	x	x	LS
cord-293304-kakxmc14	177	3	i	i	PRP
cord-293304-kakxmc14	177	4	is	be	VBZ
cord-293304-kakxmc14	177	5	the	the	DT
cord-293304-kakxmc14	177	6	value	value	NN
cord-293304-kakxmc14	177	7	for	for	IN
cord-293304-kakxmc14	177	8	the	the	DT
cord-293304-kakxmc14	177	9	selected	select	VBN
cord-293304-kakxmc14	177	10	descriptor	descriptor	NN
cord-293304-kakxmc14	177	11	.	.	.
cord-293304-kakxmc14	178	1	The	the	DT
cord-293304-kakxmc14	178	2	internal	internal	JJ
cord-293304-kakxmc14	178	3	and	and	CC
cord-293304-kakxmc14	178	4	external	external	JJ
cord-293304-kakxmc14	178	5	validation	validation	NN
cord-293304-kakxmc14	178	6	parameters	parameter	NNS
cord-293304-kakxmc14	178	7	determine	determine	VBP
cord-293304-kakxmc14	178	8	the	the	DT
cord-293304-kakxmc14	178	9	feasibility	feasibility	NN
cord-293304-kakxmc14	178	10	and	and	CC
cord-293304-kakxmc14	178	11	predictivity	predictivity	NN
cord-293304-kakxmc14	178	12	of	of	IN
cord-293304-kakxmc14	178	13	the	the	DT
cord-293304-kakxmc14	178	14	model	model	NN
cord-293304-kakxmc14	178	15	29	29	CD
cord-293304-kakxmc14	178	16	,	,	,
cord-293304-kakxmc14	178	17	32	32	CD
cord-293304-kakxmc14	178	18	(	(	-LRB-
cord-293304-kakxmc14	178	19	Table	Table	NNP
cord-293304-kakxmc14	178	20	S4	S4	NNP
cord-293304-kakxmc14	178	21	)	)	-RRB-
cord-293304-kakxmc14	178	22	.	.	.
cord-293304-kakxmc14	179	1	The	the	DT
cord-293304-kakxmc14	179	2	linear	linear	JJ
cord-293304-kakxmc14	179	3	equation	equation	NN
cord-293304-kakxmc14	179	4	correlating	correlate	VBG
cord-293304-kakxmc14	179	5	binding	bind	VBG
cord-293304-kakxmc14	179	6	energy	energy	NN
cord-293304-kakxmc14	179	7	and	and	CC
cord-293304-kakxmc14	179	8	descriptors	descriptor	NNS
cord-293304-kakxmc14	179	9	generated	generate	VBN
cord-293304-kakxmc14	179	10	by	by	IN
cord-293304-kakxmc14	179	11	model	model	NN
cord-293304-kakxmc14	179	12	2	2	CD
cord-293304-kakxmc14	179	13	can	can	MD
cord-293304-kakxmc14	179	14	be	be	VB
cord-293304-kakxmc14	179	15	written	write	VBN
cord-293304-kakxmc14	179	16	as	as	IN
cord-293304-kakxmc14	179	17	shown	show	VBN
cord-293304-kakxmc14	179	18	in	in	IN
cord-293304-kakxmc14	179	19	eq	eq	NNP
cord-293304-kakxmc14	179	20	1	1	CD
cord-293304-kakxmc14	179	21	:	:	:
cord-293304-kakxmc14	180	1	The	the	DT
cord-293304-kakxmc14	180	2	root−mean−square	root−mean−square	JJ
cord-293304-kakxmc14	180	3	error	error	NN
cord-293304-kakxmc14	180	4	for	for	IN
cord-293304-kakxmc14	180	5	cross	cross	NN
cord-293304-kakxmc14	180	6	-	-	JJ
cord-293304-kakxmc14	180	7	validation	validation	NN
cord-293304-kakxmc14	180	8	RMSE	RMSE	NNP
cord-293304-kakxmc14	180	9	cv	cv	NN
cord-293304-kakxmc14	180	10	=	=	SYM
cord-293304-kakxmc14	180	11	0.2296	0.2296	CD
cord-293304-kakxmc14	180	12	is	be	VBZ
cord-293304-kakxmc14	180	13	greater	great	JJR
cord-293304-kakxmc14	180	14	than	than	IN
cord-293304-kakxmc14	180	15	RMSE	RMSE	NNP
cord-293304-kakxmc14	180	16	tr	tr	NNP
cord-293304-kakxmc14	180	17	=	=	SYM
cord-293304-kakxmc14	180	18	0.2008	0.2008	CD
cord-293304-kakxmc14	180	19	,	,	,
cord-293304-kakxmc14	180	20	making	make	VBG
cord-293304-kakxmc14	180	21	the	the	DT
cord-293304-kakxmc14	180	22	model	model	NN
cord-293304-kakxmc14	180	23	stable	stable	JJ
cord-293304-kakxmc14	180	24	and	and	CC
cord-293304-kakxmc14	180	25	predictive	predictive	JJ
cord-293304-kakxmc14	180	26	.	.	.
cord-293304-kakxmc14	181	1	The	the	DT
cord-293304-kakxmc14	181	2	criteria	criterion	NNS
cord-293304-kakxmc14	181	3	for	for	IN
cord-293304-kakxmc14	181	4	Y	Y	NNP
cord-293304-kakxmc14	181	5	scrambling	scramble	VBG
cord-293304-kakxmc14	181	6	R	r	NN
cord-293304-kakxmc14	181	7	2	2	CD
cord-293304-kakxmc14	182	1	y	y	NNP
cord-293304-kakxmc14	182	2	scr	scr	NNP
cord-293304-kakxmc14	182	3	<	<	NNP
cord-293304-kakxmc14	182	4	0.2	0.2	CD
cord-293304-kakxmc14	182	5	,	,	,
cord-293304-kakxmc14	182	6	Q	Q	NNP
cord-293304-kakxmc14	182	7	2	2	NNP
cord-293304-kakxmc14	182	8	y	y	NNP
cord-293304-kakxmc14	182	9	scr	scr	VBP
cord-293304-kakxmc14	182	10	<	<	XX
cord-293304-kakxmc14	182	11	0.2	0.2	CD
cord-293304-kakxmc14	182	12	,	,	,
cord-293304-kakxmc14	182	13	and	and	CC
cord-293304-kakxmc14	182	14	R	R	NNP
cord-293304-kakxmc14	182	15	2	2	CD
cord-293304-kakxmc14	182	16	y	y	NN
cord-293304-kakxmc14	182	17	scr	scr	NNP
cord-293304-kakxmc14	183	1	>	>	XX
cord-293304-kakxmc14	184	1	Q	Q	NNP
cord-293304-kakxmc14	185	1	2	2	LS
cord-293304-kakxmc14	185	2	y	y	NNP
cord-293304-kakxmc14	185	3	scr	scr	NNP
cord-293304-kakxmc14	185	4	implies	imply	VBZ
cord-293304-kakxmc14	185	5	that	that	IN
cord-293304-kakxmc14	185	6	there	there	EX
cord-293304-kakxmc14	185	7	is	be	VBZ
cord-293304-kakxmc14	185	8	no	no	DT
cord-293304-kakxmc14	185	9	correlation	correlation	NN
cord-293304-kakxmc14	185	10	between	between	IN
cord-293304-kakxmc14	185	11	descriptors	descriptor	NNS
cord-293304-kakxmc14	185	12	,	,	,
cord-293304-kakxmc14	185	13	and	and	CC
cord-293304-kakxmc14	185	14	hence	hence	RB
cord-293304-kakxmc14	185	15	,	,	,
cord-293304-kakxmc14	185	16	the	the	DT
cord-293304-kakxmc14	185	17	model	model	NN
cord-293304-kakxmc14	185	18	is	be	VBZ
cord-293304-kakxmc14	185	19	not	not	RB
cord-293304-kakxmc14	185	20	simply	simply	RB
cord-293304-kakxmc14	185	21	correlated	correlate	VBN
cord-293304-kakxmc14	185	22	by	by	IN
cord-293304-kakxmc14	185	23	chance	chance	NN
cord-293304-kakxmc14	185	24	.	.	.
cord-293304-kakxmc14	186	1	Model	model	NN
cord-293304-kakxmc14	186	2	2	2	CD
cord-293304-kakxmc14	186	3	was	be	VBD
cord-293304-kakxmc14	186	4	assessed	assess	VBN
cord-293304-kakxmc14	186	5	with	with	IN
cord-293304-kakxmc14	186	6	external	external	JJ
cord-293304-kakxmc14	186	7	validation	validation	NN
cord-293304-kakxmc14	186	8	parameters	parameter	NNS
cord-293304-kakxmc14	186	9	R	r	NN
cord-293304-kakxmc14	186	10	2	2	CD
cord-293304-kakxmc14	186	11	ext	ext	NN
cord-293304-kakxmc14	186	12	>	>	XX
cord-293304-kakxmc14	186	13	0.6	0.6	CD
cord-293304-kakxmc14	186	14	and	and	CC
cord-293304-kakxmc14	186	15	small	small	JJ
cord-293304-kakxmc14	186	16	difference	difference	NN
cord-293304-kakxmc14	186	17	between	between	IN
cord-293304-kakxmc14	186	18	RMSE	RMSE	NNP
cord-293304-kakxmc14	186	19	ext	ext	NNP
cord-293304-kakxmc14	186	20	and	and	CC
cord-293304-kakxmc14	186	21	RMSE	RMSE	NNP
cord-293304-kakxmc14	186	22	tr	tr	NN
cord-293304-kakxmc14	186	23	and	and	CC
cord-293304-kakxmc14	186	24	was	be	VBD
cord-293304-kakxmc14	186	25	hence	hence	RB
cord-293304-kakxmc14	186	26	acceptable	acceptable	JJ
cord-293304-kakxmc14	186	27	due	due	IN
cord-293304-kakxmc14	186	28	to	to	IN
cord-293304-kakxmc14	186	29	its	-PRON-	PRP$
cord-293304-kakxmc14	186	30	high	high	JJ
cord-293304-kakxmc14	186	31	predictivity	predictivity	NN
cord-293304-kakxmc14	186	32	.	.	.
cord-293304-kakxmc14	187	1	The	the	DT
cord-293304-kakxmc14	187	2	predicted	predict	VBN
cord-293304-kakxmc14	187	3	values	value	NNS
cord-293304-kakxmc14	187	4	of	of	IN
cord-293304-kakxmc14	187	5	binding	bind	VBG
cord-293304-kakxmc14	187	6	energy	energy	NN
cord-293304-kakxmc14	187	7	for	for	IN
cord-293304-kakxmc14	187	8	both	both	DT
cord-293304-kakxmc14	187	9	training	training	NN
cord-293304-kakxmc14	187	10	and	and	CC
cord-293304-kakxmc14	187	11	test	test	NN
cord-293304-kakxmc14	187	12	set	set	VBN
cord-293304-kakxmc14	187	13	of	of	IN
cord-293304-kakxmc14	187	14	molecules	molecule	NNS
cord-293304-kakxmc14	187	15	are	be	VBP
cord-293304-kakxmc14	187	16	given	give	VBN
cord-293304-kakxmc14	187	17	in	in	IN
cord-293304-kakxmc14	187	18	Table	Table	NNP
cord-293304-kakxmc14	187	19	 	 	_SP
cord-293304-kakxmc14	187	20	S5	S5	NNP
cord-293304-kakxmc14	187	21	.	.	.
cord-293304-kakxmc14	188	1	The	the	DT
cord-293304-kakxmc14	188	2	plot	plot	NN
cord-293304-kakxmc14	188	3	of	of	IN
cord-293304-kakxmc14	188	4	observed	observe	VBN
cord-293304-kakxmc14	188	5	versus	versus	IN
cord-293304-kakxmc14	188	6	predicted	predict	VBD
cord-293304-kakxmc14	188	7	binding	bind	VBG
cord-293304-kakxmc14	188	8	energy	energy	NN
cord-293304-kakxmc14	188	9	of	of	IN
cord-293304-kakxmc14	188	10	training	training	NN
cord-293304-kakxmc14	188	11	and	and	CC
cord-293304-kakxmc14	188	12	test	test	NN
cord-293304-kakxmc14	188	13	set	set	NN
cord-293304-kakxmc14	188	14	molecules	molecule	NNS
cord-293304-kakxmc14	188	15	is	be	VBZ
cord-293304-kakxmc14	188	16	given	give	VBN
cord-293304-kakxmc14	188	17	in	in	IN
cord-293304-kakxmc14	188	18	Figure	Figure	NNP
cord-293304-kakxmc14	188	19	4	4	CD
cord-293304-kakxmc14	188	20	.	.	.
cord-293304-kakxmc14	189	1	Substitution	substitution	NN
cord-293304-kakxmc14	189	2	of	of	IN
cord-293304-kakxmc14	189	3	−Cl	−cl	NN
cord-293304-kakxmc14	189	4	with	with	IN
cord-293304-kakxmc14	189	5	−NH	−NH	NNP
cord-293304-kakxmc14	189	6	2	2	CD
cord-293304-kakxmc14	189	7	in	in	IN
cord-293304-kakxmc14	189	8	quinoline	quinoline	JJ
cord-293304-kakxmc14	189	9	scaffold	scaffold	NN
cord-293304-kakxmc14	189	10	in	in	IN
cord-293304-kakxmc14	189	11	compound	compound	NN
cord-293304-kakxmc14	189	12	30	30	CD
cord-293304-kakxmc14	189	13	led	lead	VBD
cord-293304-kakxmc14	189	14	to	to	IN
cord-293304-kakxmc14	189	15	inaccurate	inaccurate	JJ
cord-293304-kakxmc14	189	16	prediction	prediction	NN
cord-293304-kakxmc14	189	17	and	and	CC
cord-293304-kakxmc14	189	18	hence	hence	RB
cord-293304-kakxmc14	189	19	was	be	VBD
cord-293304-kakxmc14	189	20	detected	detect	VBN
cord-293304-kakxmc14	189	21	as	as	IN
cord-293304-kakxmc14	189	22	an	an	DT
cord-293304-kakxmc14	189	23	outlier	outlier	NN
cord-293304-kakxmc14	189	24	.	.	.
cord-293304-kakxmc14	190	1	Model	model	NN
cord-293304-kakxmc14	190	2	2	2	CD
cord-293304-kakxmc14	190	3	shows	show	VBZ
cord-293304-kakxmc14	190	4	that	that	IN
cord-293304-kakxmc14	190	5	the	the	DT
cord-293304-kakxmc14	190	6	binding	bind	VBG
cord-293304-kakxmc14	190	7	energy	energy	NN
cord-293304-kakxmc14	190	8	is	be	VBZ
cord-293304-kakxmc14	190	9	a	a	DT
cord-293304-kakxmc14	190	10	linear	linear	JJ
cord-293304-kakxmc14	190	11	combination	combination	NN
cord-293304-kakxmc14	190	12	of	of	IN
cord-293304-kakxmc14	190	13	the	the	DT
cord-293304-kakxmc14	190	14	descriptors	descriptor	NNS
cord-293304-kakxmc14	190	15	SCH-7	SCH-7	NNP
cord-293304-kakxmc14	190	16	,	,	,
cord-293304-kakxmc14	190	17	nHsNH2	nHsNH2	NNP
cord-293304-kakxmc14	190	18	,	,	,
cord-293304-kakxmc14	190	19	minHBint6	minHBint6	NNP
cord-293304-kakxmc14	190	20	,	,	,
cord-293304-kakxmc14	190	21	FP402	FP402	NNP
cord-293304-kakxmc14	190	22	,	,	,
cord-293304-kakxmc14	190	23	and	and	CC
cord-293304-kakxmc14	190	24	KRFP402	KRFP402	NNP
cord-293304-kakxmc14	190	25	.	.	.
cord-293304-kakxmc14	191	1	SCH-7	SCH-7	NNP
cord-293304-kakxmc14	191	2	is	be	VBZ
cord-293304-kakxmc14	191	3	simple	simple	JJ
cord-293304-kakxmc14	191	4	seventh	seventh	JJ
cord-293304-kakxmc14	191	5	order	order	NN
cord-293304-kakxmc14	191	6	chi	chi	NN
cord-293304-kakxmc14	191	7	chain	chain	NN
cord-293304-kakxmc14	191	8	that	that	WDT
cord-293304-kakxmc14	191	9	is	be	VBZ
cord-293304-kakxmc14	191	10	a	a	DT
cord-293304-kakxmc14	191	11	topological	topological	JJ
cord-293304-kakxmc14	191	12	descriptor	descriptor	NN
cord-293304-kakxmc14	191	13	based	base	VBN
cord-293304-kakxmc14	191	14	on	on	IN
cord-293304-kakxmc14	191	15	interatomic	interatomic	JJ
cord-293304-kakxmc14	191	16	distances	distance	NNS
cord-293304-kakxmc14	191	17	calculated	calculate	VBN
cord-293304-kakxmc14	191	18	by	by	IN
cord-293304-kakxmc14	191	19	the	the	DT
cord-293304-kakxmc14	191	20	bonds	bond	NNS
cord-293304-kakxmc14	191	21	between	between	IN
cord-293304-kakxmc14	191	22	them	-PRON-	PRP
cord-293304-kakxmc14	191	23	representing	represent	VBG
cord-293304-kakxmc14	191	24	molecular	molecular	JJ
cord-293304-kakxmc14	191	25	connectivity	connectivity	NN
cord-293304-kakxmc14	191	26	as	as	IN
cord-293304-kakxmc14	191	27	a	a	DT
cord-293304-kakxmc14	191	28	chemical	chemical	NN
cord-293304-kakxmc14	191	29	graph	graph	NN
cord-293304-kakxmc14	191	30	like	like	IN
cord-293304-kakxmc14	191	31	a	a	DT
cord-293304-kakxmc14	191	32	bond	bond	NN
cord-293304-kakxmc14	191	33	-	-	HYPH
cord-293304-kakxmc14	191	34	line	line	NN
cord-293304-kakxmc14	191	35	formula	formula	NN
cord-293304-kakxmc14	191	36	of	of	IN
cord-293304-kakxmc14	191	37	chemical	chemical	JJ
cord-293304-kakxmc14	191	38	structures	structure	NNS
cord-293304-kakxmc14	191	39	.	.	.
cord-293304-kakxmc14	192	1	It	-PRON-	PRP
cord-293304-kakxmc14	192	2	considers	consider	VBZ
cord-293304-kakxmc14	192	3	the	the	DT
cord-293304-kakxmc14	192	4	specificity	specificity	NN
cord-293304-kakxmc14	192	5	of	of	IN
cord-293304-kakxmc14	192	6	the	the	DT
cord-293304-kakxmc14	192	7	structures	structure	NNS
cord-293304-kakxmc14	192	8	at	at	IN
cord-293304-kakxmc14	192	9	a	a	DT
cord-293304-kakxmc14	192	10	fragment	fragment	NN
cord-293304-kakxmc14	192	11	level	level	NN
cord-293304-kakxmc14	192	12	rather	rather	RB
cord-293304-kakxmc14	192	13	than	than	IN
cord-293304-kakxmc14	192	14	the	the	DT
cord-293304-kakxmc14	192	15	whole	whole	JJ
cord-293304-kakxmc14	192	16	molecule	molecule	NN
cord-293304-kakxmc14	192	17	.	.	.
cord-293304-kakxmc14	193	1	53	53	CD
cord-293304-kakxmc14	194	1	The	the	DT
cord-293304-kakxmc14	194	2	order	order	NN
cord-293304-kakxmc14	194	3	7	7	CD
cord-293304-kakxmc14	194	4	represents	represent	VBZ
cord-293304-kakxmc14	194	5	the	the	DT
cord-293304-kakxmc14	194	6	number	number	NN
cord-293304-kakxmc14	194	7	of	of	IN
cord-293304-kakxmc14	194	8	edges	edge	NNS
cord-293304-kakxmc14	194	9	in	in	IN
cord-293304-kakxmc14	194	10	the	the	DT
cord-293304-kakxmc14	194	11	graph	graph	NN
cord-293304-kakxmc14	194	12	,	,	,
cord-293304-kakxmc14	194	13	which	which	WDT
cord-293304-kakxmc14	194	14	indicates	indicate	VBZ
cord-293304-kakxmc14	194	15	the	the	DT
cord-293304-kakxmc14	194	16	branching	branching	NN
cord-293304-kakxmc14	194	17	.	.	.
cord-293304-kakxmc14	195	1	54	54	CD
cord-293304-kakxmc14	195	2	,	,	,
cord-293304-kakxmc14	195	3	55	55	CD
cord-293304-kakxmc14	196	1	The	the	DT
cord-293304-kakxmc14	196	2	negative	negative	JJ
cord-293304-kakxmc14	196	3	value	value	NN
cord-293304-kakxmc14	196	4	of	of	IN
cord-293304-kakxmc14	196	5	its	-PRON-	PRP$
cord-293304-kakxmc14	196	6	coefficient	coefficient	NN
cord-293304-kakxmc14	196	7	indicates	indicate	VBZ
cord-293304-kakxmc14	196	8	its	-PRON-	PRP$
cord-293304-kakxmc14	196	9	negative	negative	JJ
cord-293304-kakxmc14	196	10	impact	impact	NN
cord-293304-kakxmc14	196	11	on	on	IN
cord-293304-kakxmc14	196	12	biological	biological	JJ
cord-293304-kakxmc14	196	13	activity	activity	NN
cord-293304-kakxmc14	196	14	.	.	.
cord-293304-kakxmc14	197	1	Thus	thus	RB
cord-293304-kakxmc14	197	2	,	,	,
cord-293304-kakxmc14	197	3	a	a	DT
cord-293304-kakxmc14	197	4	low	low	JJ
cord-293304-kakxmc14	197	5	value	value	NN
cord-293304-kakxmc14	197	6	for	for	IN
cord-293304-kakxmc14	197	7	SCH-7	SCH-7	NNP
cord-293304-kakxmc14	197	8	is	be	VBZ
cord-293304-kakxmc14	197	9	required	require	VBN
cord-293304-kakxmc14	197	10	for	for	IN
cord-293304-kakxmc14	197	11	a	a	DT
cord-293304-kakxmc14	197	12	compound	compound	NN
cord-293304-kakxmc14	197	13	to	to	TO
cord-293304-kakxmc14	197	14	show	show	VB
cord-293304-kakxmc14	197	15	low	low	JJ
cord-293304-kakxmc14	197	16	binding	bind	VBG
cord-293304-kakxmc14	197	17	energy	energy	NN
cord-293304-kakxmc14	197	18	,	,	,
cord-293304-kakxmc14	197	19	which	which	WDT
cord-293304-kakxmc14	197	20	makes	make	VBZ
cord-293304-kakxmc14	197	21	a	a	DT
cord-293304-kakxmc14	197	22	restriction	restriction	NN
cord-293304-kakxmc14	197	23	on	on	IN
cord-293304-kakxmc14	197	24	branching	branch	VBG
cord-293304-kakxmc14	197	25	.	.	.
cord-293304-kakxmc14	198	1	nHsNH2	nHsNH2	NNP
cord-293304-kakxmc14	198	2	represents	represent	VBZ
cord-293304-kakxmc14	198	3	the	the	DT
cord-293304-kakxmc14	198	4	number	number	NN
cord-293304-kakxmc14	198	5	of	of	IN
cord-293304-kakxmc14	198	6	NH	NH	NNP
cord-293304-kakxmc14	198	7	2	2	CD
cord-293304-kakxmc14	198	8	groups	group	NNS
cord-293304-kakxmc14	198	9	and	and	CC
cord-293304-kakxmc14	198	10	amine	amine	NN
cord-293304-kakxmc14	198	11	hydrogens	hydrogen	NNS
cord-293304-kakxmc14	198	12	.	.	.
cord-293304-kakxmc14	199	1	56	56	CD
cord-293304-kakxmc14	200	1	The	the	DT
cord-293304-kakxmc14	200	2	positive	positive	JJ
cord-293304-kakxmc14	200	3	coefficient	coefficient	NN
cord-293304-kakxmc14	200	4	of	of	IN
cord-293304-kakxmc14	200	5	1.0801	1.0801	CD
cord-293304-kakxmc14	200	6	indicates	indicate	VBZ
cord-293304-kakxmc14	200	7	that	that	IN
cord-293304-kakxmc14	200	8	as	as	IN
cord-293304-kakxmc14	200	9	the	the	DT
cord-293304-kakxmc14	200	10	number	number	NN
cord-293304-kakxmc14	200	11	of	of	IN
cord-293304-kakxmc14	200	12	NH	NH	NNP
cord-293304-kakxmc14	200	13	2	2	CD
cord-293304-kakxmc14	200	14	groups	group	NNS
cord-293304-kakxmc14	200	15	increases	increase	NNS
cord-293304-kakxmc14	200	16	,	,	,
cord-293304-kakxmc14	200	17	the	the	DT
cord-293304-kakxmc14	200	18	binding	bind	VBG
cord-293304-kakxmc14	200	19	energy	energy	NN
cord-293304-kakxmc14	200	20	decreases	decrease	NNS
cord-293304-kakxmc14	200	21	,	,	,
cord-293304-kakxmc14	200	22	which	which	WDT
cord-293304-kakxmc14	200	23	is	be	VBZ
cord-293304-kakxmc14	200	24	in	in	IN
cord-293304-kakxmc14	200	25	perfect	perfect	JJ
cord-293304-kakxmc14	200	26	agreement	agreement	NN
cord-293304-kakxmc14	200	27	57	57	CD
cord-293304-kakxmc14	201	1	It	-PRON-	PRP
cord-293304-kakxmc14	201	2	is	be	VBZ
cord-293304-kakxmc14	201	3	an	an	DT
cord-293304-kakxmc14	201	4	atom	atom	NN
cord-293304-kakxmc14	201	5	-	-	HYPH
cord-293304-kakxmc14	201	6	type	type	NN
cord-293304-kakxmc14	201	7	electro	electro	JJ
cord-293304-kakxmc14	201	8	-	-	HYPH
cord-293304-kakxmc14	201	9	topological	topological	JJ
cord-293304-kakxmc14	201	10	state	state	NN
cord-293304-kakxmc14	201	11	descriptor	descriptor	NN
cord-293304-kakxmc14	201	12	in	in	IN
cord-293304-kakxmc14	201	13	which	which	WDT
cord-293304-kakxmc14	201	14	both	both	CC
cord-293304-kakxmc14	201	15	electronic	electronic	JJ
cord-293304-kakxmc14	201	16	and	and	CC
cord-293304-kakxmc14	201	17	topological	topological	JJ
cord-293304-kakxmc14	201	18	functions	function	NNS
cord-293304-kakxmc14	201	19	are	be	VBP
cord-293304-kakxmc14	201	20	considered	consider	VBN
cord-293304-kakxmc14	201	21	.	.	.
cord-293304-kakxmc14	202	1	53	53	CD
cord-293304-kakxmc14	203	1	There	there	EX
cord-293304-kakxmc14	203	2	is	be	VBZ
cord-293304-kakxmc14	203	3	a	a	DT
cord-293304-kakxmc14	203	4	positive	positive	JJ
cord-293304-kakxmc14	203	5	dependence	dependence	NN
cord-293304-kakxmc14	203	6	of	of	IN
cord-293304-kakxmc14	203	7	minHBint6	minhbint6	CD
cord-293304-kakxmc14	203	8	with	with	IN
cord-293304-kakxmc14	203	9	the	the	DT
cord-293304-kakxmc14	203	10	binding	bind	VBG
cord-293304-kakxmc14	203	11	energy	energy	NN
cord-293304-kakxmc14	203	12	because	because	IN
cord-293304-kakxmc14	203	13	as	as	IN
cord-293304-kakxmc14	203	14	the	the	DT
cord-293304-kakxmc14	203	15	chances	chance	NNS
cord-293304-kakxmc14	203	16	of	of	IN
cord-293304-kakxmc14	203	17	H	h	NN
cord-293304-kakxmc14	203	18	-	-	HYPH
cord-293304-kakxmc14	203	19	bond	bond	NN
cord-293304-kakxmc14	203	20	increases	increase	NNS
cord-293304-kakxmc14	203	21	,	,	,
cord-293304-kakxmc14	203	22	the	the	DT
cord-293304-kakxmc14	203	23	binding	bind	VBG
cord-293304-kakxmc14	203	24	energy	energy	NN
cord-293304-kakxmc14	203	25	will	will	MD
cord-293304-kakxmc14	203	26	be	be	VB
cord-293304-kakxmc14	203	27	more	more	RBR
cord-293304-kakxmc14	203	28	negative	negative	JJ
cord-293304-kakxmc14	203	29	.	.	.
cord-293304-kakxmc14	204	1	FP402	FP402	NNP
cord-293304-kakxmc14	205	1	and	and	CC
cord-293304-kakxmc14	205	2	KRFPC476	KRFPC476	NNP
cord-293304-kakxmc14	205	3	are	be	VBP
cord-293304-kakxmc14	205	4	fingerprint	fingerprint	NN
cord-293304-kakxmc14	205	5	descriptors	descriptor	NNS
cord-293304-kakxmc14	205	6	,	,	,
cord-293304-kakxmc14	205	7	which	which	WDT
cord-293304-kakxmc14	205	8	account	account	VBP
cord-293304-kakxmc14	205	9	for	for	IN
cord-293304-kakxmc14	205	10	structure	structure	NN
cord-293304-kakxmc14	205	11	,	,	,
cord-293304-kakxmc14	205	12	specific	specific	JJ
cord-293304-kakxmc14	205	13	properties	property	NNS
cord-293304-kakxmc14	205	14	,	,	,
cord-293304-kakxmc14	205	15	connectivity	connectivity	NN
cord-293304-kakxmc14	205	16	,	,	,
cord-293304-kakxmc14	205	17	or	or	CC
cord-293304-kakxmc14	205	18	pharmacophores	pharmacophore	NNS
cord-293304-kakxmc14	205	19	.	.	.
cord-293304-kakxmc14	206	1	58	58	CD
cord-293304-kakxmc14	207	1	KRFPC476	KRFPC476	NNP
cord-293304-kakxmc14	207	2	accounts	account	VBZ
cord-293304-kakxmc14	207	3	for	for	IN
cord-293304-kakxmc14	207	4	the	the	DT
cord-293304-kakxmc14	207	5	count	count	NN
cord-293304-kakxmc14	207	6	of	of	IN
cord-293304-kakxmc14	207	7	substructures	substructure	NNS
cord-293304-kakxmc14	207	8	also	also	RB
cord-293304-kakxmc14	207	9	.	.	.
cord-293304-kakxmc14	208	1	56	56	CD
cord-293304-kakxmc14	208	2	Both	both	DT
cord-293304-kakxmc14	208	3	of	of	IN
cord-293304-kakxmc14	208	4	these	these	DT
cord-293304-kakxmc14	208	5	fingerprints	fingerprint	NNS
cord-293304-kakxmc14	208	6	are	be	VBP
cord-293304-kakxmc14	208	7	inversely	inversely	RB
cord-293304-kakxmc14	208	8	related	relate	VBN
cord-293304-kakxmc14	208	9	to	to	IN
cord-293304-kakxmc14	208	10	binding	bind	VBG
cord-293304-kakxmc14	208	11	energy	energy	NN
cord-293304-kakxmc14	208	12	.	.	.
cord-293304-kakxmc14	209	1	Designing	design	VBG
cord-293304-kakxmc14	209	2	molecules	molecule	NNS
cord-293304-kakxmc14	209	3	in	in	IN
cord-293304-kakxmc14	209	4	such	such	PDT
cord-293304-kakxmc14	209	5	a	a	DT
cord-293304-kakxmc14	209	6	way	way	NN
cord-293304-kakxmc14	209	7	that	that	WDT
cord-293304-kakxmc14	209	8	having	have	VBG
cord-293304-kakxmc14	209	9	high	high	JJ
cord-293304-kakxmc14	209	10	values	value	NNS
cord-293304-kakxmc14	209	11	for	for	IN
cord-293304-kakxmc14	209	12	nHsNH2	nHsNH2	NNP
cord-293304-kakxmc14	209	13	and	and	CC
cord-293304-kakxmc14	209	14	minHBint6	minhbint6	CD
cord-293304-kakxmc14	209	15	and	and	CC
cord-293304-kakxmc14	209	16	low	low	JJ
cord-293304-kakxmc14	209	17	values	value	NNS
cord-293304-kakxmc14	209	18	for	for	IN
cord-293304-kakxmc14	209	19	SCH-7	SCH-7	NNP
cord-293304-kakxmc14	209	20	,	,	,
cord-293304-kakxmc14	209	21	FP402	FP402	NNP
cord-293304-kakxmc14	209	22	,	,	,
cord-293304-kakxmc14	209	23	and	and	CC
cord-293304-kakxmc14	209	24	KRFPC476	KRFPC476	NNP
cord-293304-kakxmc14	209	25	will	will	MD
cord-293304-kakxmc14	209	26	help	help	VB
cord-293304-kakxmc14	209	27	to	to	TO
cord-293304-kakxmc14	209	28	reduce	reduce	VB
cord-293304-kakxmc14	209	29	the	the	DT
cord-293304-kakxmc14	209	30	binding	bind	VBG
cord-293304-kakxmc14	209	31	energy	energy	NN
cord-293304-kakxmc14	209	32	considerably	considerably	RB
cord-293304-kakxmc14	209	33	.	.	.
cord-293304-kakxmc14	210	1	Compound	compound	NN
cord-293304-kakxmc14	210	2	29	29	CD
cord-293304-kakxmc14	210	3	,	,	,
cord-293304-kakxmc14	210	4	primaquine	primaquine	NNP
cord-293304-kakxmc14	210	5	,	,	,
cord-293304-kakxmc14	210	6	shows	show	VBZ
cord-293304-kakxmc14	210	7	the	the	DT
cord-293304-kakxmc14	210	8	least	least	JJS
cord-293304-kakxmc14	210	9	binding	binding	JJ
cord-293304-kakxmc14	210	10	energy	energy	NN
cord-293304-kakxmc14	210	11	among	among	IN
cord-293304-kakxmc14	210	12	the	the	DT
cord-293304-kakxmc14	210	13	CQ	CQ	NNP
cord-293304-kakxmc14	210	14	analogs	analog	NNS
cord-293304-kakxmc14	210	15	.	.	.
cord-293304-kakxmc14	211	1	It	-PRON-	PRP
cord-293304-kakxmc14	211	2	is	be	VBZ
cord-293304-kakxmc14	211	3	the	the	DT
cord-293304-kakxmc14	211	4	only	only	JJ
cord-293304-kakxmc14	211	5	antimalarial	antimalarial	JJ
cord-293304-kakxmc14	211	6	drug	drug	NN
cord-293304-kakxmc14	211	7	that	that	WDT
cord-293304-kakxmc14	211	8	can	can	MD
cord-293304-kakxmc14	211	9	interfere	interfere	VB
cord-293304-kakxmc14	211	10	with	with	IN
cord-293304-kakxmc14	211	11	a	a	DT
cord-293304-kakxmc14	211	12	majority	majority	NN
cord-293304-kakxmc14	211	13	of	of	IN
cord-293304-kakxmc14	211	14	the	the	DT
cord-293304-kakxmc14	211	15	life	life	NN
cord-293304-kakxmc14	211	16	cycle	cycle	NN
cord-293304-kakxmc14	211	17	stages	stage	NNS
cord-293304-kakxmc14	211	18	of	of	IN
cord-293304-kakxmc14	211	19	the	the	DT
cord-293304-kakxmc14	211	20	malarial	malarial	JJ
cord-293304-kakxmc14	211	21	protozoan	protozoan	NN
cord-293304-kakxmc14	211	22	species	specie	NNS
cord-293304-kakxmc14	211	23	.	.	.
cord-293304-kakxmc14	212	1	59	59	CD
cord-293304-kakxmc14	212	2	,	,	,
cord-293304-kakxmc14	212	3	60	60	CD
cord-293304-kakxmc14	213	1	The	the	DT
cord-293304-kakxmc14	213	2	combined	combined	JJ
cord-293304-kakxmc14	213	3	usage	usage	NN
cord-293304-kakxmc14	213	4	of	of	IN
cord-293304-kakxmc14	213	5	chloroquine	chloroquine	NN
cord-293304-kakxmc14	213	6	and	and	CC
cord-293304-kakxmc14	213	7	primaquine	primaquine	NNP
cord-293304-kakxmc14	213	8	may	may	MD
cord-293304-kakxmc14	213	9	mask	mask	VB
cord-293304-kakxmc14	213	10	chloroquine	chloroquine	NN
cord-293304-kakxmc14	213	11	resistance	resistance	NN
cord-293304-kakxmc14	213	12	.	.	.
cord-293304-kakxmc14	214	1	61	61	CD
cord-293304-kakxmc14	215	1	However	however	RB
cord-293304-kakxmc14	215	2	,	,	,
cord-293304-kakxmc14	215	3	its	-PRON-	PRP$
cord-293304-kakxmc14	215	4	toxic	toxic	JJ
cord-293304-kakxmc14	215	5	effect	effect	NN
cord-293304-kakxmc14	215	6	is	be	VBZ
cord-293304-kakxmc14	215	7	mainly	mainly	RB
cord-293304-kakxmc14	215	8	due	due	JJ
cord-293304-kakxmc14	215	9	to	to	IN
cord-293304-kakxmc14	215	10	the	the	DT
cord-293304-kakxmc14	215	11	hemolytic	hemolytic	JJ
cord-293304-kakxmc14	215	12	lesions	lesion	NNS
cord-293304-kakxmc14	215	13	caused	cause	VBN
cord-293304-kakxmc14	215	14	by	by	IN
cord-293304-kakxmc14	215	15	methemoglobin	methemoglobin	NNP
cord-293304-kakxmc14	215	16	production	production	NN
cord-293304-kakxmc14	215	17	.	.	.
cord-293304-kakxmc14	216	1	59	59	CD
cord-293304-kakxmc14	216	2	,	,	,
cord-293304-kakxmc14	216	3	60	60	CD
cord-293304-kakxmc14	216	4	It	-PRON-	PRP
cord-293304-kakxmc14	216	5	is	be	VBZ
cord-293304-kakxmc14	216	6	reported	report	VBN
cord-293304-kakxmc14	216	7	that	that	IN
cord-293304-kakxmc14	216	8	introduction	introduction	NN
cord-293304-kakxmc14	216	9	of	of	IN
cord-293304-kakxmc14	216	10	a	a	DT
cord-293304-kakxmc14	216	11	tert	tert	NN
cord-293304-kakxmc14	216	12	-	-	HYPH
cord-293304-kakxmc14	216	13	butyl	butyl	NN
cord-293304-kakxmc14	216	14	group	group	NN
cord-293304-kakxmc14	216	15	at	at	IN
cord-293304-kakxmc14	216	16	C2	C2	NNP
cord-293304-kakxmc14	216	17	position	position	NN
cord-293304-kakxmc14	216	18	(	(	-LRB-
cord-293304-kakxmc14	216	19	R1	r1	NN
cord-293304-kakxmc14	216	20	in	in	IN
cord-293304-kakxmc14	216	21	scaffold	scaffold	NN
cord-293304-kakxmc14	216	22	given	give	VBN
cord-293304-kakxmc14	216	23	in	in	IN
cord-293304-kakxmc14	216	24	Table	Table	NNP
cord-293304-kakxmc14	216	25	4	4	CD
cord-293304-kakxmc14	216	26	)	)	-RRB-
cord-293304-kakxmc14	216	27	will	will	MD
cord-293304-kakxmc14	216	28	increase	increase	VB
cord-293304-kakxmc14	216	29	the	the	DT
cord-293304-kakxmc14	216	30	efficiency	efficiency	NN
cord-293304-kakxmc14	216	31	and	and	CC
cord-293304-kakxmc14	216	32	is	be	VBZ
cord-293304-kakxmc14	216	33	completely	completely	RB
cord-293304-kakxmc14	216	34	drained	drain	VBN
cord-293304-kakxmc14	216	35	of	of	IN
cord-293304-kakxmc14	216	36	from	from	IN
cord-293304-kakxmc14	216	37	methemoglobin	methemoglobin	JJ
cord-293304-kakxmc14	216	38	production	production	NN
cord-293304-kakxmc14	216	39	as	as	IN
cord-293304-kakxmc14	216	40	in	in	IN
cord-293304-kakxmc14	216	41	compound	compound	NN
cord-293304-kakxmc14	216	42	pq1	pq1	NNS
cord-293304-kakxmc14	216	43	.	.	.
cord-293304-kakxmc14	217	1	59,60	59,60	CD
cord-293304-kakxmc14	218	1	By	by	IN
cord-293304-kakxmc14	218	2	using	use	VBG
cord-293304-kakxmc14	218	3	the	the	DT
cord-293304-kakxmc14	218	4	formulated	formulate	VBN
cord-293304-kakxmc14	218	5	regression	regression	NN
cord-293304-kakxmc14	218	6	Model	Model	NNP
cord-293304-kakxmc14	218	7	2	2	CD
cord-293304-kakxmc14	218	8	,	,	,
cord-293304-kakxmc14	218	9	we	-PRON-	PRP
cord-293304-kakxmc14	218	10	predicted	predict	VBD
cord-293304-kakxmc14	218	11	the	the	DT
cord-293304-kakxmc14	218	12	binding	bind	VBG
cord-293304-kakxmc14	218	13	energy	energy	NN
cord-293304-kakxmc14	218	14	of	of	IN
cord-293304-kakxmc14	218	15	some	some	DT
cord-293304-kakxmc14	218	16	primaquine	primaquine	NN
cord-293304-kakxmc14	218	17	analogs	analog	NNS
cord-293304-kakxmc14	218	18	obtained	obtain	VBN
cord-293304-kakxmc14	218	19	from	from	IN
cord-293304-kakxmc14	218	20	the	the	DT
cord-293304-kakxmc14	218	21	literature	literature	NN
cord-293304-kakxmc14	218	22	and	and	CC
cord-293304-kakxmc14	218	23	PubChem	PubChem	NNP
cord-293304-kakxmc14	218	24	database	database	NN
cord-293304-kakxmc14	218	25	and	and	CC
cord-293304-kakxmc14	218	26	then	then	RB
cord-293304-kakxmc14	218	27	carried	carry	VBD
cord-293304-kakxmc14	218	28	out	out	RP
cord-293304-kakxmc14	218	29	their	-PRON-	PRP$
cord-293304-kakxmc14	218	30	molecular	molecular	JJ
cord-293304-kakxmc14	218	31	docking	docking	NN
cord-293304-kakxmc14	218	32	studies	study	NNS
cord-293304-kakxmc14	218	33	on	on	IN
cord-293304-kakxmc14	218	34	3CL	3cl	CD
cord-293304-kakxmc14	218	35	pro	pro	JJ
cord-293304-kakxmc14	218	36	target	target	NN
cord-293304-kakxmc14	218	37	to	to	TO
cord-293304-kakxmc14	218	38	check	check	VB
cord-293304-kakxmc14	218	39	the	the	DT
cord-293304-kakxmc14	218	40	inhibitory	inhibitory	JJ
cord-293304-kakxmc14	218	41	potency	potency	NN
cord-293304-kakxmc14	218	42	of	of	IN
cord-293304-kakxmc14	218	43	the	the	DT
cord-293304-kakxmc14	218	44	ligands	ligand	NNS
cord-293304-kakxmc14	218	45	,	,	,
cord-293304-kakxmc14	218	46	given	give	VBN
cord-293304-kakxmc14	218	47	in	in	IN
cord-293304-kakxmc14	218	48	Table	Table	NNP
cord-293304-kakxmc14	218	49	4	4	CD
cord-293304-kakxmc14	218	50	.	.	.
cord-293304-kakxmc14	219	1	Also	also	RB
cord-293304-kakxmc14	219	2	screened	screen	VBN
cord-293304-kakxmc14	219	3	,	,	,
cord-293304-kakxmc14	219	4	10,584	10,584	CD
cord-293304-kakxmc14	219	5	Asinex	Asinex	NNP
cord-293304-kakxmc14	219	6	compounds	compound	NNS
cord-293304-kakxmc14	219	7	having	have	VBG
cord-293304-kakxmc14	219	8	antiviral	antiviral	JJ
cord-293304-kakxmc14	219	9	properties	property	NNS
cord-293304-kakxmc14	219	10	using	use	VBG
cord-293304-kakxmc14	219	11	the	the	DT
cord-293304-kakxmc14	219	12	regression	regression	NN
cord-293304-kakxmc14	219	13	model	model	NN
cord-293304-kakxmc14	219	14	2	2	CD
cord-293304-kakxmc14	219	15	.	.	.
cord-293304-kakxmc14	220	1	It	-PRON-	PRP
cord-293304-kakxmc14	220	2	was	be	VBD
cord-293304-kakxmc14	220	3	observed	observe	VBN
cord-293304-kakxmc14	220	4	that	that	IN
cord-293304-kakxmc14	220	5	the	the	DT
cord-293304-kakxmc14	220	6	predicted	predict	VBN
cord-293304-kakxmc14	220	7	binding	bind	VBG
cord-293304-kakxmc14	220	8	energy	energy	NN
cord-293304-kakxmc14	220	9	of	of	IN
cord-293304-kakxmc14	220	10	some	some	DT
cord-293304-kakxmc14	220	11	compounds	compound	NNS
cord-293304-kakxmc14	220	12	obtained	obtain	VBN
cord-293304-kakxmc14	220	13	from	from	IN
cord-293304-kakxmc14	220	14	Journal	Journal	NNP
cord-293304-kakxmc14	220	15	of	of	IN
cord-293304-kakxmc14	220	16	Proteome	Proteome	NNP
cord-293304-kakxmc14	220	17	Research	Research	NNP
cord-293304-kakxmc14	220	18	pubs.acs.org/jpr	pubs.acs.org/jpr	NNP
cord-293304-kakxmc14	220	19	Article	Article	NNP
cord-293304-kakxmc14	220	20	the	the	DT
cord-293304-kakxmc14	220	21	Asinex	Asinex	NNP
cord-293304-kakxmc14	220	22	database	database	NN
cord-293304-kakxmc14	220	23	differed	differ	VBD
cord-293304-kakxmc14	220	24	largely	largely	RB
cord-293304-kakxmc14	220	25	from	from	IN
cord-293304-kakxmc14	220	26	its	-PRON-	PRP$
cord-293304-kakxmc14	220	27	actual	actual	JJ
cord-293304-kakxmc14	220	28	value	value	NN
cord-293304-kakxmc14	220	29	,	,	,
cord-293304-kakxmc14	220	30	which	which	WDT
cord-293304-kakxmc14	220	31	was	be	VBD
cord-293304-kakxmc14	220	32	obtained	obtain	VBN
cord-293304-kakxmc14	220	33	from	from	IN
cord-293304-kakxmc14	220	34	docking	docking	NN
cord-293304-kakxmc14	220	35	analysis	analysis	NN
cord-293304-kakxmc14	220	36	.	.	.
cord-293304-kakxmc14	221	1	This	this	DT
cord-293304-kakxmc14	221	2	may	may	MD
cord-293304-kakxmc14	221	3	be	be	VB
cord-293304-kakxmc14	221	4	due	due	JJ
cord-293304-kakxmc14	221	5	to	to	IN
cord-293304-kakxmc14	221	6	their	-PRON-	PRP$
cord-293304-kakxmc14	221	7	difference	difference	NN
cord-293304-kakxmc14	221	8	in	in	IN
cord-293304-kakxmc14	221	9	scaffold	scaffold	NN
cord-293304-kakxmc14	221	10	from	from	IN
cord-293304-kakxmc14	221	11	that	that	DT
cord-293304-kakxmc14	221	12	of	of	IN
cord-293304-kakxmc14	221	13	the	the	DT
cord-293304-kakxmc14	221	14	compounds	compound	NNS
cord-293304-kakxmc14	221	15	used	use	VBN
cord-293304-kakxmc14	221	16	to	to	TO
cord-293304-kakxmc14	221	17	build	build	VB
cord-293304-kakxmc14	221	18	the	the	DT
cord-293304-kakxmc14	221	19	regression	regression	NN
cord-293304-kakxmc14	221	20	model	model	NN
cord-293304-kakxmc14	221	21	.	.	.
cord-293304-kakxmc14	222	1	Even	even	RB
cord-293304-kakxmc14	222	2	though	though	IN
cord-293304-kakxmc14	222	3	the	the	DT
cord-293304-kakxmc14	222	4	predicted	predict	VBN
cord-293304-kakxmc14	222	5	binding	bind	VBG
cord-293304-kakxmc14	222	6	energy	energy	NN
cord-293304-kakxmc14	222	7	was	be	VBD
cord-293304-kakxmc14	222	8	less	less	RBR
cord-293304-kakxmc14	222	9	accurate	accurate	JJ
cord-293304-kakxmc14	222	10	,	,	,
cord-293304-kakxmc14	222	11	they	-PRON-	PRP
cord-293304-kakxmc14	222	12	have	have	VBP
cord-293304-kakxmc14	222	13	furnished	furnish	VBN
cord-293304-kakxmc14	222	14	better	well	RBR
cord-293304-kakxmc14	222	15	binding	bind	VBG
cord-293304-kakxmc14	222	16	energies	energy	NNS
cord-293304-kakxmc14	222	17	on	on	IN
cord-293304-kakxmc14	222	18	docking	docking	NN
cord-293304-kakxmc14	222	19	with	with	IN
cord-293304-kakxmc14	222	20	the	the	DT
cord-293304-kakxmc14	222	21	target	target	NN
cord-293304-kakxmc14	222	22	protein	protein	NN
cord-293304-kakxmc14	222	23	implying	imply	VBG
cord-293304-kakxmc14	222	24	the	the	DT
cord-293304-kakxmc14	222	25	reliability	reliability	NN
cord-293304-kakxmc14	222	26	of	of	IN
cord-293304-kakxmc14	222	27	the	the	DT
cord-293304-kakxmc14	222	28	model	model	NN
cord-293304-kakxmc14	222	29	.	.	.
cord-293304-kakxmc14	223	1	Thirty	thirty	CD
cord-293304-kakxmc14	223	2	molecules	molecule	NNS
cord-293304-kakxmc14	223	3	that	that	WDT
cord-293304-kakxmc14	223	4	showed	show	VBD
cord-293304-kakxmc14	223	5	lower	low	JJR
cord-293304-kakxmc14	223	6	binding	binding	JJ
cord-293304-kakxmc14	223	7	energies	energy	NNS
cord-293304-kakxmc14	223	8	were	be	VBD
cord-293304-kakxmc14	223	9	subjected	subject	VBN
cord-293304-kakxmc14	223	10	to	to	IN
cord-293304-kakxmc14	223	11	molecular	molecular	JJ
cord-293304-kakxmc14	223	12	docking	docking	NN
cord-293304-kakxmc14	223	13	analysis	analysis	NN
cord-293304-kakxmc14	223	14	to	to	TO
cord-293304-kakxmc14	223	15	identify	identify	VB
cord-293304-kakxmc14	223	16	the	the	DT
cord-293304-kakxmc14	223	17	potent	potent	JJ
cord-293304-kakxmc14	223	18	3CL	3cl	CD
cord-293304-kakxmc14	223	19	pro	pro	JJ
cord-293304-kakxmc14	223	20	inhibitors	inhibitor	NNS
cord-293304-kakxmc14	223	21	(	(	-LRB-
cord-293304-kakxmc14	223	22	Supplementary	Supplementary	NNP
cord-293304-kakxmc14	223	23	Figure	Figure	NNP
cord-293304-kakxmc14	223	24	 	 	_SP
cord-293304-kakxmc14	223	25	S5	S5	NNP
cord-293304-kakxmc14	223	26	)	)	-RRB-
cord-293304-kakxmc14	223	27	.	.	.
cord-293304-kakxmc14	224	1	Binding	bind	VBG
cord-293304-kakxmc14	224	2	energies	energy	NNS
cord-293304-kakxmc14	224	3	obtained	obtain	VBN
cord-293304-kakxmc14	224	4	through	through	IN
cord-293304-kakxmc14	224	5	both	both	CC
cord-293304-kakxmc14	224	6	the	the	DT
cord-293304-kakxmc14	224	7	methods	method	NNS
cord-293304-kakxmc14	224	8	and	and	CC
cord-293304-kakxmc14	224	9	their	-PRON-	PRP$
cord-293304-kakxmc14	224	10	interactions	interaction	NNS
cord-293304-kakxmc14	224	11	with	with	IN
cord-293304-kakxmc14	224	12	the	the	DT
cord-293304-kakxmc14	224	13	receptor	receptor	NN
cord-293304-kakxmc14	224	14	protein	protein	NN
cord-293304-kakxmc14	224	15	are	be	VBP
cord-293304-kakxmc14	224	16	given	give	VBN
cord-293304-kakxmc14	224	17	in	in	IN
cord-293304-kakxmc14	224	18	Table	Table	NNP
cord-293304-kakxmc14	224	19	 	 	_SP
cord-293304-kakxmc14	224	20	5	5	CD
cord-293304-kakxmc14	224	21	.	.	.
cord-293304-kakxmc14	225	1	All	all	PDT
cord-293304-kakxmc14	225	2	the	the	DT
cord-293304-kakxmc14	225	3	primaquine	primaquine	NN
cord-293304-kakxmc14	225	4	analogs	analog	NNS
cord-293304-kakxmc14	225	5	showed	show	VBD
cord-293304-kakxmc14	225	6	lower	low	JJR
cord-293304-kakxmc14	225	7	binding	binding	JJ
cord-293304-kakxmc14	225	8	energies	energy	NNS
cord-293304-kakxmc14	225	9	than	than	IN
cord-293304-kakxmc14	225	10	CQ	CQ	NNP
cord-293304-kakxmc14	225	11	and	and	CC
cord-293304-kakxmc14	225	12	HCQ	HCQ	NNP
cord-293304-kakxmc14	225	13	.	.	.
cord-293304-kakxmc14	226	1	All	all	PDT
cord-293304-kakxmc14	226	2	the	the	DT
cord-293304-kakxmc14	226	3	compounds	compound	NNS
cord-293304-kakxmc14	226	4	except	except	IN
cord-293304-kakxmc14	226	5	pq5	pq5	NNP
cord-293304-kakxmc14	226	6	furnished	furnish	VBN
cord-293304-kakxmc14	226	7	binding	binding	JJ
cord-293304-kakxmc14	226	8	energies	energy	NNS
cord-293304-kakxmc14	226	9	lower	low	JJR
cord-293304-kakxmc14	226	10	than	than	IN
cord-293304-kakxmc14	226	11	that	that	DT
cord-293304-kakxmc14	226	12	of	of	IN
cord-293304-kakxmc14	226	13	primaquine	primaquine	NN
cord-293304-kakxmc14	226	14	.	.	.
cord-293304-kakxmc14	227	1	The	the	DT
cord-293304-kakxmc14	227	2	binding	bind	VBG
cord-293304-kakxmc14	227	3	energies	energy	NNS
cord-293304-kakxmc14	227	4	calculated	calculate	VBN
cord-293304-kakxmc14	227	5	using	use	VBG
cord-293304-kakxmc14	227	6	the	the	DT
cord-293304-kakxmc14	227	7	regression	regression	NN
cord-293304-kakxmc14	227	8	Model	Model	NNP
cord-293304-kakxmc14	227	9	2	2	CD
cord-293304-kakxmc14	227	10	are	be	VBP
cord-293304-kakxmc14	227	11	in	in	IN
cord-293304-kakxmc14	227	12	good	good	JJ
cord-293304-kakxmc14	227	13	agreement	agreement	NN
cord-293304-kakxmc14	227	14	with	with	IN
cord-293304-kakxmc14	227	15	the	the	DT
cord-293304-kakxmc14	227	16	value	value	NN
cord-293304-kakxmc14	227	17	obtained	obtain	VBN
cord-293304-kakxmc14	227	18	from	from	IN
cord-293304-kakxmc14	227	19	docking	docking	NN
cord-293304-kakxmc14	227	20	analysis	analysis	NN
cord-293304-kakxmc14	227	21	.	.	.
cord-293304-kakxmc14	228	1	All	all	PDT
cord-293304-kakxmc14	228	2	the	the	DT
cord-293304-kakxmc14	228	3	compounds	compound	NNS
cord-293304-kakxmc14	228	4	exhibited	exhibit	VBD
cord-293304-kakxmc14	228	5	interactions	interaction	NNS
cord-293304-kakxmc14	228	6	with	with	IN
cord-293304-kakxmc14	228	7	some	some	DT
cord-293304-kakxmc14	228	8	of	of	IN
cord-293304-kakxmc14	228	9	the	the	DT
cord-293304-kakxmc14	228	10	active	active	JJ
cord-293304-kakxmc14	228	11	site	site	NN
cord-293304-kakxmc14	228	12	residues	residue	NNS
cord-293304-kakxmc14	228	13	including	include	VBG
cord-293304-kakxmc14	228	14	the	the	DT
cord-293304-kakxmc14	228	15	catalytic	catalytic	JJ
cord-293304-kakxmc14	228	16	diad	diad	VBN
cord-293304-kakxmc14	228	17	residues	residue	NNS
cord-293304-kakxmc14	229	1	either	either	CC
cord-293304-kakxmc14	229	2	Cys145	Cys145	NNP
cord-293304-kakxmc14	230	1	or	or	CC
cord-293304-kakxmc14	230	2	His41	His41	NNP
cord-293304-kakxmc14	231	1	or	or	CC
cord-293304-kakxmc14	231	2	both	both	DT
cord-293304-kakxmc14	231	3	,	,	,
cord-293304-kakxmc14	231	4	which	which	WDT
cord-293304-kakxmc14	231	5	make	make	VBP
cord-293304-kakxmc14	231	6	them	-PRON-	PRP
cord-293304-kakxmc14	231	7	potent	potent	JJ
cord-293304-kakxmc14	231	8	3CL	3cl	CD
cord-293304-kakxmc14	231	9	pro	pro	JJ
cord-293304-kakxmc14	231	10	inhibitors	inhibitor	NNS
cord-293304-kakxmc14	231	11	.	.	.
cord-293304-kakxmc14	232	1	The	the	DT
cord-293304-kakxmc14	232	2	compounds	compound	NNS
cord-293304-kakxmc14	232	3	pq8	pq8	VBP
cord-293304-kakxmc14	232	4	,	,	,
cord-293304-kakxmc14	232	5	pq9	pq9	VBN
cord-293304-kakxmc14	232	6	,	,	,
cord-293304-kakxmc14	232	7	and	and	CC
cord-293304-kakxmc14	232	8	pq10	pq10	NNP
cord-293304-kakxmc14	232	9	exhibited	exhibit	VBD
cord-293304-kakxmc14	232	10	lower	lower	RBR
cord-293304-kakxmc14	232	11	binding	bind	VBG
cord-293304-kakxmc14	232	12	energies	energy	NNS
cord-293304-kakxmc14	232	13	of	of	IN
cord-293304-kakxmc14	232	14	−8.58	−8.58	NNP
cord-293304-kakxmc14	232	15	,	,	,
cord-293304-kakxmc14	233	1	−8.48	−8.48	NNP
cord-293304-kakxmc14	233	2	,	,	,
cord-293304-kakxmc14	233	3	and	and	CC
cord-293304-kakxmc14	233	4	−8.32	−8.32	NNP
cord-293304-kakxmc14	233	5	kcal	kcal	NNP
cord-293304-kakxmc14	233	6	/	/	SYM
cord-293304-kakxmc14	233	7	mol	mol	NN
cord-293304-kakxmc14	233	8	.	.	.
cord-293304-kakxmc14	234	1	The	the	DT
cord-293304-kakxmc14	234	2	2D	2d	NN
cord-293304-kakxmc14	234	3	interaction	interaction	NN
cord-293304-kakxmc14	234	4	diagrams	diagram	NNS
cord-293304-kakxmc14	234	5	of	of	IN
cord-293304-kakxmc14	234	6	these	these	DT
cord-293304-kakxmc14	234	7	ligands	ligand	NNS
cord-293304-kakxmc14	234	8	with	with	IN
cord-293304-kakxmc14	234	9	the	the	DT
cord-293304-kakxmc14	234	10	protein	protein	NN
cord-293304-kakxmc14	234	11	are	be	VBP
cord-293304-kakxmc14	234	12	given	give	VBN
cord-293304-kakxmc14	234	13	in	in	IN
cord-293304-kakxmc14	234	14	Figure	Figure	NNP
cord-293304-kakxmc14	234	15	5	5	CD
cord-293304-kakxmc14	234	16	.	.	.
cord-293304-kakxmc14	235	1	In	in	IN
cord-293304-kakxmc14	235	2	accordance	accordance	NN
cord-293304-kakxmc14	235	3	with	with	IN
cord-293304-kakxmc14	235	4	the	the	DT
cord-293304-kakxmc14	235	5	findings	finding	NNS
cord-293304-kakxmc14	235	6	based	base	VBN
cord-293304-kakxmc14	235	7	on	on	IN
cord-293304-kakxmc14	235	8	docking	docking	NN
cord-293304-kakxmc14	235	9	studies	study	NNS
cord-293304-kakxmc14	235	10	,	,	,
cord-293304-kakxmc14	235	11	the	the	DT
cord-293304-kakxmc14	235	12	regression	regression	NN
cord-293304-kakxmc14	235	13	analysis	analysis	NN
cord-293304-kakxmc14	235	14	of	of	IN
cord-293304-kakxmc14	235	15	CQ	CQ	NNP
cord-293304-kakxmc14	235	16	analogs	analog	NNS
cord-293304-kakxmc14	235	17	reveals	reveal	VBZ
cord-293304-kakxmc14	235	18	the	the	DT
cord-293304-kakxmc14	235	19	presence	presence	NN
cord-293304-kakxmc14	235	20	of	of	IN
cord-293304-kakxmc14	235	21	one	one	CD
cord-293304-kakxmc14	235	22	extra	extra	JJ
cord-293304-kakxmc14	235	23	−NH	−nh	NN
cord-293304-kakxmc14	235	24	2	2	CD
cord-293304-kakxmc14	235	25	bond	bond	NN
cord-293304-kakxmc14	235	26	in	in	IN
cord-293304-kakxmc14	235	27	their	-PRON-	PRP$
cord-293304-kakxmc14	235	28	structure	structure	NN
cord-293304-kakxmc14	235	29	.	.	.
cord-293304-kakxmc14	236	1	Inspecting	inspect	VBG
cord-293304-kakxmc14	236	2	the	the	DT
cord-293304-kakxmc14	236	3	2D	2d	NN
cord-293304-kakxmc14	236	4	interaction	interaction	NN
cord-293304-kakxmc14	236	5	diagrams	diagram	NNS
cord-293304-kakxmc14	236	6	of	of	IN
cord-293304-kakxmc14	236	7	compounds	compound	NNS
cord-293304-kakxmc14	236	8	A6	A6	NNP
cord-293304-kakxmc14	236	9	,	,	,
cord-293304-kakxmc14	236	10	A9	A9	NNP
cord-293304-kakxmc14	236	11	,	,	,
cord-293304-kakxmc14	236	12	A10	A10	NNP
cord-293304-kakxmc14	236	13	,	,	,
cord-293304-kakxmc14	236	14	A15	A15	NNP
cord-293304-kakxmc14	236	15	,	,	,
cord-293304-kakxmc14	236	16	A16	A16	NNP
cord-293304-kakxmc14	236	17	,	,	,
cord-293304-kakxmc14	236	18	A23	A23	NNP
cord-293304-kakxmc14	236	19	,	,	,
cord-293304-kakxmc14	236	20	A29	A29	NNP
cord-293304-kakxmc14	236	21	,	,	,
cord-293304-kakxmc14	236	22	A30	A30	NNP
cord-293304-kakxmc14	236	23	it	-PRON-	PRP
cord-293304-kakxmc14	236	24	can	can	MD
cord-293304-kakxmc14	236	25	be	be	VB
cord-293304-kakxmc14	236	26	seen	see	VBN
cord-293304-kakxmc14	236	27	that	that	IN
cord-293304-kakxmc14	236	28	there	there	EX
cord-293304-kakxmc14	236	29	are	be	VBP
cord-293304-kakxmc14	236	30	unfavorable	unfavorable	JJ
cord-293304-kakxmc14	236	31	donor−donor	donor−donor	CD
cord-293304-kakxmc14	236	32	or	or	CC
cord-293304-kakxmc14	236	33	acceptor	acceptor	NN
cord-293304-kakxmc14	236	34	-	-	HYPH
cord-293304-kakxmc14	236	35	acceptor	acceptor	NN
cord-293304-kakxmc14	236	36	interactions	interaction	NNS
cord-293304-kakxmc14	236	37	present	present	JJ
cord-293304-kakxmc14	236	38	between	between	IN
cord-293304-kakxmc14	236	39	the	the	DT
cord-293304-kakxmc14	236	40	compounds	compound	NNS
cord-293304-kakxmc14	236	41	and	and	CC
cord-293304-kakxmc14	236	42	target	target	NN
cord-293304-kakxmc14	236	43	protein	protein	NN
cord-293304-kakxmc14	236	44	which	which	WDT
cord-293304-kakxmc14	236	45	may	may	MD
cord-293304-kakxmc14	236	46	negatively	negatively	RB
cord-293304-kakxmc14	236	47	affect	affect	VB
cord-293304-kakxmc14	236	48	the	the	DT
cord-293304-kakxmc14	236	49	stability	stability	NN
cord-293304-kakxmc14	236	50	of	of	IN
cord-293304-kakxmc14	236	51	the	the	DT
cord-293304-kakxmc14	236	52	docked	dock	VBN
cord-293304-kakxmc14	236	53	complexes	complex	NNS
cord-293304-kakxmc14	236	54	(	(	-LRB-
cord-293304-kakxmc14	236	55	Supplementary	supplementary	JJ
cord-293304-kakxmc14	236	56	Figure	figure	NN
cord-293304-kakxmc14	236	57	S6	S6	NNP
cord-293304-kakxmc14	236	58	)	)	-RRB-
cord-293304-kakxmc14	236	59	.	.	.
cord-293304-kakxmc14	237	1	Hence	hence	RB
cord-293304-kakxmc14	237	2	these	these	DT
cord-293304-kakxmc14	237	3	can	can	MD
cord-293304-kakxmc14	237	4	be	be	VB
cord-293304-kakxmc14	237	5	considered	consider	VBN
cord-293304-kakxmc14	237	6	as	as	IN
cord-293304-kakxmc14	237	7	poor	poor	JJ
cord-293304-kakxmc14	237	8	inhibitors	inhibitor	NNS
cord-293304-kakxmc14	237	9	of	of	IN
cord-293304-kakxmc14	237	10	3CL	3CL	NNP
cord-293304-kakxmc14	237	11	pro	pro	JJ
cord-293304-kakxmc14	237	12	protein	protein	NN
cord-293304-kakxmc14	237	13	even	even	RB
cord-293304-kakxmc14	237	14	though	though	IN
cord-293304-kakxmc14	237	15	they	-PRON-	PRP
cord-293304-kakxmc14	237	16	have	have	VBP
cord-293304-kakxmc14	237	17	binding	bind	VBG
cord-293304-kakxmc14	237	18	energies	energy	NNS
cord-293304-kakxmc14	237	19	less	less	JJR
cord-293304-kakxmc14	237	20	than	than	IN
cord-293304-kakxmc14	237	21	HCQ	HCQ	NNP
cord-293304-kakxmc14	237	22	.	.	.
cord-293304-kakxmc14	238	1	From	from	IN
cord-293304-kakxmc14	238	2	these	these	DT
cord-293304-kakxmc14	238	3	results	result	NNS
cord-293304-kakxmc14	238	4	it	-PRON-	PRP
cord-293304-kakxmc14	238	5	is	be	VBZ
cord-293304-kakxmc14	238	6	clear	clear	JJ
cord-293304-kakxmc14	238	7	that	that	IN
cord-293304-kakxmc14	238	8	binding	bind	VBG
cord-293304-kakxmc14	238	9	energy	energy	NN
cord-293304-kakxmc14	238	10	as	as	RB
cord-293304-kakxmc14	238	11	well	well	RB
cord-293304-kakxmc14	238	12	as	as	IN
cord-293304-kakxmc14	238	13	interactions	interaction	NNS
cord-293304-kakxmc14	238	14	play	play	VBP
cord-293304-kakxmc14	238	15	decisive	decisive	JJ
cord-293304-kakxmc14	238	16	roles	role	NNS
cord-293304-kakxmc14	238	17	in	in	IN
cord-293304-kakxmc14	238	18	determining	determine	VBG
cord-293304-kakxmc14	238	19	the	the	DT
cord-293304-kakxmc14	238	20	druggability	druggability	NN
cord-293304-kakxmc14	238	21	of	of	IN
cord-293304-kakxmc14	238	22	compounds	compound	NNS
cord-293304-kakxmc14	238	23	.	.	.
cord-293304-kakxmc14	239	1	Asinex	Asinex	NNP
cord-293304-kakxmc14	239	2	database	database	NN
cord-293304-kakxmc14	239	3	compounds	compound	NNS
cord-293304-kakxmc14	239	4	A12	A12	NNP
cord-293304-kakxmc14	239	5	,	,	,
cord-293304-kakxmc14	239	6	A5	A5	NNP
cord-293304-kakxmc14	239	7	,	,	,
cord-293304-kakxmc14	239	8	A13	A13	NNP
cord-293304-kakxmc14	239	9	,	,	,
cord-293304-kakxmc14	239	10	A11	A11	NNP
cord-293304-kakxmc14	239	11	,	,	,
cord-293304-kakxmc14	239	12	A20	A20	NNP
cord-293304-kakxmc14	239	13	,	,	,
cord-293304-kakxmc14	239	14	A19	A19	NNP
cord-293304-kakxmc14	239	15	,	,	,
cord-293304-kakxmc14	239	16	A18	A18	NNP
cord-293304-kakxmc14	239	17	,	,	,
cord-293304-kakxmc14	239	18	A4	A4	NNP
cord-293304-kakxmc14	239	19	,	,	,
cord-293304-kakxmc14	239	20	A14	A14	NNP
cord-293304-kakxmc14	239	21	,	,	,
cord-293304-kakxmc14	239	22	and	and	CC
cord-293304-kakxmc14	239	23	A3	A3	NNP
cord-293304-kakxmc14	239	24	obtained	obtain	VBD
cord-293304-kakxmc14	239	25	lower	low	JJR
cord-293304-kakxmc14	239	26	binding	binding	NN
cord-293304-kakxmc14	239	27	energies	energy	NNS
cord-293304-kakxmc14	239	28	among	among	IN
cord-293304-kakxmc14	239	29	all	all	DT
cord-293304-kakxmc14	240	1	(	(	-LRB-
cord-293304-kakxmc14	240	2	Figure	figure	NN
cord-293304-kakxmc14	240	3	5	5	CD
cord-293304-kakxmc14	240	4	and	and	CC
cord-293304-kakxmc14	240	5	Figure	Figure	NNP
cord-293304-kakxmc14	240	6	S7	S7	NNP
cord-293304-kakxmc14	240	7	)	)	-RRB-
cord-293304-kakxmc14	240	8	.	.	.
cord-293304-kakxmc14	241	1	These	these	DT
cord-293304-kakxmc14	241	2	compounds	compound	NNS
cord-293304-kakxmc14	241	3	form	form	VBP
cord-293304-kakxmc14	241	4	interactions	interaction	NNS
cord-293304-kakxmc14	241	5	with	with	IN
cord-293304-kakxmc14	241	6	Cys145	cys145	ADD
cord-293304-kakxmc14	241	7	,	,	,
cord-293304-kakxmc14	241	8	His	-PRON-	PRP$
cord-293304-kakxmc14	241	9	41	41	CD
cord-293304-kakxmc14	241	10	,	,	,
cord-293304-kakxmc14	241	11	or	or	CC
cord-293304-kakxmc14	241	12	both	both	DT
cord-293304-kakxmc14	241	13	along	along	IN
cord-293304-kakxmc14	241	14	with	with	IN
cord-293304-kakxmc14	241	15	other	other	JJ
cord-293304-kakxmc14	241	16	active	active	JJ
cord-293304-kakxmc14	241	17	site	site	NN
cord-293304-kakxmc14	241	18	residues	residue	NNS
cord-293304-kakxmc14	241	19	,	,	,
cord-293304-kakxmc14	241	20	which	which	WDT
cord-293304-kakxmc14	241	21	are	be	VBP
cord-293304-kakxmc14	241	22	responsible	responsible	JJ
cord-293304-kakxmc14	241	23	for	for	IN
cord-293304-kakxmc14	241	24	their	-PRON-	PRP$
cord-293304-kakxmc14	241	25	inhibitory	inhibitory	JJ
cord-293304-kakxmc14	241	26	property	property	NN
cord-293304-kakxmc14	241	27	.	.	.
cord-293304-kakxmc14	242	1	The	the	DT
cord-293304-kakxmc14	242	2	compounds	compound	NNS
cord-293304-kakxmc14	242	3	A12	A12	NNP
cord-293304-kakxmc14	242	4	,	,	,
cord-293304-kakxmc14	242	5	A5	A5	NNP
cord-293304-kakxmc14	242	6	,	,	,
cord-293304-kakxmc14	242	7	A13	A13	NNP
cord-293304-kakxmc14	242	8	,	,	,
cord-293304-kakxmc14	242	9	A11	A11	NNP
cord-293304-kakxmc14	242	10	,	,	,
cord-293304-kakxmc14	242	11	A19	A19	NNP
cord-293304-kakxmc14	242	12	,	,	,
cord-293304-kakxmc14	242	13	and	and	CC
cord-293304-kakxmc14	242	14	A14	A14	NNP
cord-293304-kakxmc14	242	15	form	form	NN
cord-293304-kakxmc14	242	16	hydrogen	hydrogen	NN
cord-293304-kakxmc14	242	17	bonding	bonding	NN
cord-293304-kakxmc14	242	18	interactions	interaction	NNS
cord-293304-kakxmc14	242	19	with	with	IN
cord-293304-kakxmc14	242	20	Cys145	Cys145	NNP
cord-293304-kakxmc14	242	21	,	,	,
cord-293304-kakxmc14	242	22	which	which	WDT
cord-293304-kakxmc14	242	23	will	will	MD
cord-293304-kakxmc14	242	24	obstruct	obstruct	VB
cord-293304-kakxmc14	242	25	the	the	DT
cord-293304-kakxmc14	242	26	initial	initial	JJ
cord-293304-kakxmc14	242	27	deprotonation	deprotonation	NN
cord-293304-kakxmc14	242	28	step	step	NN
cord-293304-kakxmc14	242	29	in	in	IN
cord-293304-kakxmc14	242	30	the	the	DT
cord-293304-kakxmc14	242	31	catalytic	catalytic	JJ
cord-293304-kakxmc14	242	32	cycle	cycle	NN
cord-293304-kakxmc14	242	33	of	of	IN
cord-293304-kakxmc14	242	34	3CL	3CL	NNP
cord-293304-kakxmc14	242	35	pro	pro	NNP
cord-293304-kakxmc14	242	36	as	as	IN
cord-293304-kakxmc14	242	37	shown	show	VBN
cord-293304-kakxmc14	242	38	in	in	IN
cord-293304-kakxmc14	242	39	Figure	figure	NN
cord-293304-kakxmc14	242	40	1	1	CD
cord-293304-kakxmc14	242	41	.	.	.
cord-293304-kakxmc14	243	1	The	the	DT
cord-293304-kakxmc14	243	2	π−π	π−π	NNP
cord-293304-kakxmc14	243	3	interaction	interaction	NN
cord-293304-kakxmc14	243	4	of	of	IN
cord-293304-kakxmc14	243	5	His	-PRON-	PRP$
cord-293304-kakxmc14	243	6	41	41	CD
cord-293304-kakxmc14	243	7	with	with	IN
cord-293304-kakxmc14	243	8	π	π	CD
cord-293304-kakxmc14	243	9	systems	system	NNS
cord-293304-kakxmc14	243	10	of	of	IN
cord-293304-kakxmc14	243	11	the	the	DT
cord-293304-kakxmc14	243	12	compounds	compound	NNS
cord-293304-kakxmc14	243	13	A12	A12	NNP
cord-293304-kakxmc14	243	14	and	and	CC
cord-293304-kakxmc14	243	15	A5	A5	NNP
cord-293304-kakxmc14	243	16	will	will	MD
cord-293304-kakxmc14	243	17	affect	affect	VB
cord-293304-kakxmc14	243	18	the	the	DT
cord-293304-kakxmc14	243	19	proton	proton	NN
cord-293304-kakxmc14	243	20	accepting	accept	VBG
cord-293304-kakxmc14	243	21	ability	ability	NN
cord-293304-kakxmc14	243	22	of	of	IN
cord-293304-kakxmc14	243	23	His41	His41	NNP
cord-293304-kakxmc14	243	24	.	.	.
cord-293304-kakxmc14	244	1	The	the	DT
cord-293304-kakxmc14	244	2	π−sulfur	π−sulfur	CD
cord-293304-kakxmc14	244	3	interactions	interaction	NNS
cord-293304-kakxmc14	244	4	are	be	VBP
cord-293304-kakxmc14	244	5	present	present	JJ
cord-293304-kakxmc14	244	6	in	in	IN
cord-293304-kakxmc14	244	7	aromatic	aromatic	JJ
cord-293304-kakxmc14	244	8	rings	ring	NNS
cord-293304-kakxmc14	244	9	with	with	IN
cord-293304-kakxmc14	244	10	−SH	−sh	CD
cord-293304-kakxmc14	244	11	group	group	NN
cord-293304-kakxmc14	244	12	of	of	IN
cord-293304-kakxmc14	244	13	the	the	DT
cord-293304-kakxmc14	244	14	compounds	compound	NNS
cord-293304-kakxmc14	244	15	A13	A13	NNP
cord-293304-kakxmc14	244	16	,	,	,
cord-293304-kakxmc14	244	17	A20	A20	NNP
cord-293304-kakxmc14	244	18	,	,	,
cord-293304-kakxmc14	244	19	A18	A18	NNP
cord-293304-kakxmc14	244	20	,	,	,
cord-293304-kakxmc14	244	21	A4	A4	NNP
cord-293304-kakxmc14	244	22	,	,	,
cord-293304-kakxmc14	244	23	A14	A14	NNP
cord-293304-kakxmc14	244	24	,	,	,
cord-293304-kakxmc14	244	25	and	and	CC
cord-293304-kakxmc14	244	26	A3	A3	NNP
cord-293304-kakxmc14	244	27	with	with	IN
cord-293304-kakxmc14	244	28	Cys145	cys145	CD
cord-293304-kakxmc14	244	29	residue	residue	NN
cord-293304-kakxmc14	244	30	.	.	.
cord-293304-kakxmc14	245	1	It	-PRON-	PRP
cord-293304-kakxmc14	245	2	involves	involve	VBZ
cord-293304-kakxmc14	245	3	the	the	DT
cord-293304-kakxmc14	245	4	interaction	interaction	NN
cord-293304-kakxmc14	245	5	with	with	IN
cord-293304-kakxmc14	245	6	the	the	DT
cord-293304-kakxmc14	245	7	aromatic	aromatic	JJ
cord-293304-kakxmc14	245	8	π	π	NNP
cord-293304-kakxmc14	245	9	orbitals	orbital	NNS
cord-293304-kakxmc14	245	10	and	and	CC
cord-293304-kakxmc14	245	11	σ	σ	NNP
cord-293304-kakxmc14	245	12	*	*	NFP
cord-293304-kakxmc14	245	13	acceptor	acceptor	NN
cord-293304-kakxmc14	245	14	orbital	orbital	JJ
cord-293304-kakxmc14	245	15	of	of	IN
cord-293304-kakxmc14	245	16	SH	SH	NNP
cord-293304-kakxmc14	245	17	bond	bond	NN
cord-293304-kakxmc14	245	18	of	of	IN
cord-293304-kakxmc14	245	19	Cys145	cys145	CD
cord-293304-kakxmc14	245	20	.	.	.
cord-293304-kakxmc14	246	1	S−H	S−H	NNP
cord-293304-kakxmc14	247	1	/	/	NFP
cord-293304-kakxmc14	248	1	π	π	LS
cord-293304-kakxmc14	249	1	interactions	interaction	NNS
cord-293304-kakxmc14	249	2	are	be	VBP
cord-293304-kakxmc14	249	3	the	the	DT
cord-293304-kakxmc14	249	4	important	important	JJ
cord-293304-kakxmc14	249	5	contributors	contributor	NNS
cord-293304-kakxmc14	249	6	to	to	IN
cord-293304-kakxmc14	249	7	binding	bind	VBG
cord-293304-kakxmc14	249	8	energy	energy	NN
cord-293304-kakxmc14	249	9	.	.	.
cord-293304-kakxmc14	250	1	62	62	CD
cord-293304-kakxmc14	251	1	The	the	DT
cord-293304-kakxmc14	251	2	thiol	thiol	NN
cord-293304-kakxmc14	251	3	group	group	NN
cord-293304-kakxmc14	251	4	of	of	IN
cord-293304-kakxmc14	251	5	Cys145	Cys145	NNP
cord-293304-kakxmc14	251	6	is	be	VBZ
cord-293304-kakxmc14	251	7	engaged	engage	VBN
cord-293304-kakxmc14	251	8	in	in	IN
cord-293304-kakxmc14	251	9	S−H	S−H	NNP
cord-293304-kakxmc14	251	10	/	/	SYM
cord-293304-kakxmc14	251	11	π	π	NN
cord-293304-kakxmc14	252	1	Comparing	compare	VBG
cord-293304-kakxmc14	252	2	the	the	DT
cord-293304-kakxmc14	252	3	structures	structure	NNS
cord-293304-kakxmc14	252	4	of	of	IN
cord-293304-kakxmc14	252	5	the	the	DT
cord-293304-kakxmc14	252	6	hit	hit	NN
cord-293304-kakxmc14	252	7	compounds	compound	NNS
cord-293304-kakxmc14	252	8	pq8	pq8	JJ
cord-293304-kakxmc14	252	9	,	,	,
cord-293304-kakxmc14	252	10	pq9	pq9	VBN
cord-293304-kakxmc14	252	11	,	,	,
cord-293304-kakxmc14	252	12	pq10	pq10	NNP
cord-293304-kakxmc14	252	13	,	,	,
cord-293304-kakxmc14	252	14	and	and	CC
cord-293304-kakxmc14	252	15	A12	A12	NNP
cord-293304-kakxmc14	252	16	with	with	IN
cord-293304-kakxmc14	252	17	the	the	DT
cord-293304-kakxmc14	252	18	rest	rest	NN
cord-293304-kakxmc14	252	19	,	,	,
cord-293304-kakxmc14	252	20	it	-PRON-	PRP
cord-293304-kakxmc14	252	21	was	be	VBD
cord-293304-kakxmc14	252	22	clear	clear	JJ
cord-293304-kakxmc14	252	23	that	that	IN
cord-293304-kakxmc14	252	24	the	the	DT
cord-293304-kakxmc14	252	25	high	high	JJ
cord-293304-kakxmc14	252	26	flexibility	flexibility	NN
cord-293304-kakxmc14	252	27	of	of	IN
cord-293304-kakxmc14	252	28	the	the	DT
cord-293304-kakxmc14	252	29	structures	structure	NNS
cord-293304-kakxmc14	252	30	owing	owe	VBG
cord-293304-kakxmc14	252	31	to	to	IN
cord-293304-kakxmc14	252	32	more	more	JJR
cord-293304-kakxmc14	252	33	single	single	JJ
cord-293304-kakxmc14	252	34	bonds	bond	NNS
cord-293304-kakxmc14	252	35	and	and	CC
cord-293304-kakxmc14	252	36	less	less	RBR
cord-293304-kakxmc14	252	37	compact	compact	JJ
cord-293304-kakxmc14	252	38	rings	ring	NNS
cord-293304-kakxmc14	252	39	makes	make	VBZ
cord-293304-kakxmc14	252	40	them	-PRON-	PRP
cord-293304-kakxmc14	252	41	able	able	JJ
cord-293304-kakxmc14	252	42	to	to	TO
cord-293304-kakxmc14	252	43	undergo	undergo	VB
cord-293304-kakxmc14	252	44	conformational	conformational	JJ
cord-293304-kakxmc14	252	45	changes	change	NNS
cord-293304-kakxmc14	252	46	at	at	IN
cord-293304-kakxmc14	252	47	the	the	DT
cord-293304-kakxmc14	252	48	active	active	JJ
cord-293304-kakxmc14	252	49	site	site	NN
cord-293304-kakxmc14	252	50	of	of	IN
cord-293304-kakxmc14	252	51	the	the	DT
cord-293304-kakxmc14	252	52	target	target	NN
cord-293304-kakxmc14	252	53	leading	lead	VBG
cord-293304-kakxmc14	252	54	to	to	IN
cord-293304-kakxmc14	252	55	more	more	JJR
cord-293304-kakxmc14	252	56	interactions	interaction	NNS
cord-293304-kakxmc14	252	57	with	with	IN
cord-293304-kakxmc14	252	58	Cys145	cys145	ADD
cord-293304-kakxmc14	252	59	and	and	CC
cord-293304-kakxmc14	252	60	His41	His41	NNP
cord-293304-kakxmc14	252	61	along	along	IN
cord-293304-kakxmc14	252	62	with	with	IN
cord-293304-kakxmc14	252	63	other	other	JJ
cord-293304-kakxmc14	252	64	active	active	JJ
cord-293304-kakxmc14	252	65	site	site	NN
cord-293304-kakxmc14	252	66	residues	residue	NNS
cord-293304-kakxmc14	252	67	.	.	.
cord-293304-kakxmc14	253	1	Hence	hence	RB
cord-293304-kakxmc14	253	2	,	,	,
cord-293304-kakxmc14	253	3	these	these	DT
cord-293304-kakxmc14	253	4	four	four	CD
cord-293304-kakxmc14	253	5	compounds	compound	NNS
cord-293304-kakxmc14	253	6	were	be	VBD
cord-293304-kakxmc14	253	7	selected	select	VBN
cord-293304-kakxmc14	253	8	for	for	IN
cord-293304-kakxmc14	253	9	further	further	JJ
cord-293304-kakxmc14	253	10	analysis	analysis	NN
cord-293304-kakxmc14	253	11	.	.	.
cord-293304-kakxmc14	254	1	Even	even	RB
cord-293304-kakxmc14	254	2	though	though	IN
cord-293304-kakxmc14	254	3	docking	docking	NN
cord-293304-kakxmc14	254	4	studies	study	NNS
cord-293304-kakxmc14	254	5	give	give	VBP
cord-293304-kakxmc14	254	6	the	the	DT
cord-293304-kakxmc14	254	7	best	good	JJS
cord-293304-kakxmc14	254	8	binding	binding	NN
cord-293304-kakxmc14	254	9	poses	pose	NNS
cord-293304-kakxmc14	254	10	,	,	,
cord-293304-kakxmc14	254	11	they	-PRON-	PRP
cord-293304-kakxmc14	254	12	do	do	VBP
cord-293304-kakxmc14	254	13	not	not	RB
cord-293304-kakxmc14	254	14	account	account	VB
cord-293304-kakxmc14	254	15	for	for	IN
cord-293304-kakxmc14	254	16	the	the	DT
cord-293304-kakxmc14	254	17	conformational	conformational	JJ
cord-293304-kakxmc14	254	18	changes	change	NNS
cord-293304-kakxmc14	254	19	taking	take	VBG
cord-293304-kakxmc14	254	20	place	place	NN
cord-293304-kakxmc14	254	21	upon	upon	IN
cord-293304-kakxmc14	254	22	ligand	ligand	NN
cord-293304-kakxmc14	254	23	binding	binding	NN
cord-293304-kakxmc14	254	24	as	as	IN
cord-293304-kakxmc14	254	25	the	the	DT
cord-293304-kakxmc14	254	26	docking	docking	NN
cord-293304-kakxmc14	254	27	analysis	analysis	NN
cord-293304-kakxmc14	254	28	preferably	preferably	RB
cord-293304-kakxmc14	254	29	treats	treat	VBZ
cord-293304-kakxmc14	254	30	protein	protein	NN
cord-293304-kakxmc14	254	31	as	as	IN
cord-293304-kakxmc14	254	32	rigid	rigid	JJ
cord-293304-kakxmc14	254	33	.	.	.
cord-293304-kakxmc14	255	1	The	the	DT
cord-293304-kakxmc14	255	2	conformational	conformational	JJ
cord-293304-kakxmc14	255	3	changes	change	NNS
cord-293304-kakxmc14	255	4	affecting	affect	VBG
cord-293304-kakxmc14	255	5	the	the	DT
cord-293304-kakxmc14	255	6	binding	bind	VBG
cord-293304-kakxmc14	255	7	affinity	affinity	NN
cord-293304-kakxmc14	255	8	could	could	MD
cord-293304-kakxmc14	255	9	be	be	VB
cord-293304-kakxmc14	255	10	analyzed	analyze	VBN
cord-293304-kakxmc14	255	11	using	use	VBG
cord-293304-kakxmc14	255	12	molecular	molecular	JJ
cord-293304-kakxmc14	255	13	dynamic	dynamic	JJ
cord-293304-kakxmc14	255	14	simulations	simulation	NNS
cord-293304-kakxmc14	255	15	.	.	.
cord-293304-kakxmc14	256	1	63	63	CD
cord-293304-kakxmc14	256	2	Four	four	CD
cord-293304-kakxmc14	256	3	top	top	NN
cord-293304-kakxmc14	256	4	ranked	rank	VBN
cord-293304-kakxmc14	256	5	compounds	compound	NNS
cord-293304-kakxmc14	256	6	via	via	IN
cord-293304-kakxmc14	256	7	docking	docking	NN
cord-293304-kakxmc14	256	8	(	(	-LRB-
cord-293304-kakxmc14	256	9	pq8	pq8	NNS
cord-293304-kakxmc14	256	10	,	,	,
cord-293304-kakxmc14	256	11	pq9	pq9	VBN
cord-293304-kakxmc14	256	12	,	,	,
cord-293304-kakxmc14	256	13	pq10	pq10	NNP
cord-293304-kakxmc14	256	14	,	,	,
cord-293304-kakxmc14	256	15	and	and	CC
cord-293304-kakxmc14	256	16	A12	A12	NNP
cord-293304-kakxmc14	256	17	)	)	-RRB-
cord-293304-kakxmc14	256	18	were	be	VBD
cord-293304-kakxmc14	256	19	selected	select	VBN
cord-293304-kakxmc14	256	20	for	for	IN
cord-293304-kakxmc14	256	21	20	20	CD
cord-293304-kakxmc14	256	22	ns	ns	NNP
cord-293304-kakxmc14	256	23	molecular	molecular	JJ
cord-293304-kakxmc14	256	24	dynamics	dynamic	NNS
cord-293304-kakxmc14	256	25	simulation	simulation	NN
cord-293304-kakxmc14	256	26	studies	study	NNS
cord-293304-kakxmc14	256	27	to	to	TO
cord-293304-kakxmc14	256	28	understand	understand	VB
cord-293304-kakxmc14	256	29	the	the	DT
cord-293304-kakxmc14	256	30	conformational	conformational	JJ
cord-293304-kakxmc14	256	31	changes	change	NNS
cord-293304-kakxmc14	256	32	in	in	IN
cord-293304-kakxmc14	256	33	the	the	DT
cord-293304-kakxmc14	256	34	protein	protein	NN
cord-293304-kakxmc14	256	35	on	on	IN
cord-293304-kakxmc14	256	36	binding	bind	VBG
cord-293304-kakxmc14	256	37	of	of	IN
cord-293304-kakxmc14	256	38	the	the	DT
cord-293304-kakxmc14	256	39	ligand	ligand	NN
cord-293304-kakxmc14	256	40	.	.	.
cord-293304-kakxmc14	257	1	RMSD	RMSD	NNP
cord-293304-kakxmc14	257	2	,	,	,
cord-293304-kakxmc14	257	3	RMSF	RMSF	NNP
cord-293304-kakxmc14	257	4	,	,	,
cord-293304-kakxmc14	257	5	and	and	CC
cord-293304-kakxmc14	257	6	Radius	Radius	NNP
cord-293304-kakxmc14	257	7	of	of	IN
cord-293304-kakxmc14	257	8	gyration	gyration	NN
cord-293304-kakxmc14	257	9	plots	plot	NNS
cord-293304-kakxmc14	257	10	were	be	VBD
cord-293304-kakxmc14	257	11	used	use	VBN
cord-293304-kakxmc14	257	12	to	to	TO
cord-293304-kakxmc14	257	13	evaluate	evaluate	VB
cord-293304-kakxmc14	257	14	the	the	DT
cord-293304-kakxmc14	257	15	stability	stability	NN
cord-293304-kakxmc14	257	16	of	of	IN
cord-293304-kakxmc14	257	17	the	the	DT
cord-293304-kakxmc14	257	18	complexes	complex	NNS
cord-293304-kakxmc14	257	19	.	.	.
cord-293304-kakxmc14	258	1	The	the	DT
cord-293304-kakxmc14	258	2	binding	bind	VBG
cord-293304-kakxmc14	258	3	conformations	conformation	NNS
cord-293304-kakxmc14	258	4	of	of	IN
cord-293304-kakxmc14	258	5	the	the	DT
cord-293304-kakxmc14	258	6	compounds	compound	NNS
cord-293304-kakxmc14	258	7	at	at	IN
cord-293304-kakxmc14	258	8	the	the	DT
cord-293304-kakxmc14	258	9	last	last	JJ
cord-293304-kakxmc14	258	10	frame	frame	NN
cord-293304-kakxmc14	258	11	of	of	IN
cord-293304-kakxmc14	258	12	simulation	simulation	NN
cord-293304-kakxmc14	258	13	are	be	VBP
cord-293304-kakxmc14	258	14	given	give	VBN
cord-293304-kakxmc14	258	15	in	in	IN
cord-293304-kakxmc14	258	16	Figure	Figure	NNP
cord-293304-kakxmc14	258	17	 	 	_SP
cord-293304-kakxmc14	258	18	6	6	CD
cord-293304-kakxmc14	258	19	.	.	.
cord-293304-kakxmc14	259	1	The	the	DT
cord-293304-kakxmc14	259	2	root−mean−square	root−mean−square	JJ
cord-293304-kakxmc14	259	3	deviation	deviation	NN
cord-293304-kakxmc14	259	4	(	(	-LRB-
cord-293304-kakxmc14	259	5	RMSD	RMSD	NNP
cord-293304-kakxmc14	259	6	)	)	-RRB-
cord-293304-kakxmc14	259	7	plot	plot	NN
cord-293304-kakxmc14	259	8	of	of	IN
cord-293304-kakxmc14	259	9	apoprotein	apoprotein	NNP
cord-293304-kakxmc14	259	10	3CL	3CL	NNP
cord-293304-kakxmc14	259	11	pro	pro	JJ
cord-293304-kakxmc14	259	12	,	,	,
cord-293304-kakxmc14	259	13	pq8	pq8	JJ
cord-293304-kakxmc14	259	14	,	,	,
cord-293304-kakxmc14	259	15	pq9	pq9	VBN
cord-293304-kakxmc14	259	16	,	,	,
cord-293304-kakxmc14	259	17	pq10	pq10	NNP
cord-293304-kakxmc14	259	18	,	,	,
cord-293304-kakxmc14	259	19	and	and	CC
cord-293304-kakxmc14	259	20	A12	A12	NNP
cord-293304-kakxmc14	259	21	with	with	IN
cord-293304-kakxmc14	259	22	average	average	JJ
cord-293304-kakxmc14	259	23	RMSDs	rmsd	NNS
cord-293304-kakxmc14	259	24	1.75	1.75	CD
cord-293304-kakxmc14	259	25	,	,	,
cord-293304-kakxmc14	259	26	1.65	1.65	CD
cord-293304-kakxmc14	259	27	,	,	,
cord-293304-kakxmc14	259	28	1.93	1.93	CD
cord-293304-kakxmc14	259	29	,	,	,
cord-293304-kakxmc14	259	30	2.02	2.02	CD
cord-293304-kakxmc14	259	31	,	,	,
cord-293304-kakxmc14	259	32	and	and	CC
cord-293304-kakxmc14	259	33	1.86	1.86	CD
cord-293304-kakxmc14	259	34	Å	å	NN
cord-293304-kakxmc14	259	35	,	,	,
cord-293304-kakxmc14	259	36	respectively	respectively	RB
cord-293304-kakxmc14	259	37	,	,	,
cord-293304-kakxmc14	259	38	is	be	VBZ
cord-293304-kakxmc14	259	39	given	give	VBN
cord-293304-kakxmc14	259	40	in	in	IN
cord-293304-kakxmc14	259	41	Figure	figure	NN
cord-293304-kakxmc14	259	42	7a	7a	NN
cord-293304-kakxmc14	259	43	.	.	.
cord-293304-kakxmc14	260	1	It	-PRON-	PRP
cord-293304-kakxmc14	260	2	can	can	MD
cord-293304-kakxmc14	260	3	be	be	VB
cord-293304-kakxmc14	260	4	inferred	infer	VBN
cord-293304-kakxmc14	260	5	that	that	IN
cord-293304-kakxmc14	260	6	for	for	IN
cord-293304-kakxmc14	260	7	the	the	DT
cord-293304-kakxmc14	260	8	apo	apo	NNP
cord-293304-kakxmc14	260	9	structure	structure	NN
cord-293304-kakxmc14	260	10	as	as	RB
cord-293304-kakxmc14	260	11	well	well	RB
cord-293304-kakxmc14	260	12	as	as	IN
cord-293304-kakxmc14	260	13	the	the	DT
cord-293304-kakxmc14	260	14	docked	dock	VBN
cord-293304-kakxmc14	260	15	complexes	complex	NNS
cord-293304-kakxmc14	260	16	except	except	IN
cord-293304-kakxmc14	260	17	pq10	pq10	NNP
cord-293304-kakxmc14	260	18	,	,	,
cord-293304-kakxmc14	260	19	RMSD	RMSD	NNP
cord-293304-kakxmc14	260	20	values	value	NNS
cord-293304-kakxmc14	260	21	rose	rise	VBD
cord-293304-kakxmc14	260	22	to	to	IN
cord-293304-kakxmc14	260	23	2.54	2.54	CD
cord-293304-kakxmc14	260	24	Å	å	NN
cord-293304-kakxmc14	260	25	and	and	CC
cord-293304-kakxmc14	260	26	then	then	RB
cord-293304-kakxmc14	260	27	formed	form	VBD
cord-293304-kakxmc14	260	28	a	a	DT
cord-293304-kakxmc14	260	29	plateau	plateau	NN
cord-293304-kakxmc14	260	30	after	after	IN
cord-293304-kakxmc14	260	31	12	12	CD
cord-293304-kakxmc14	260	32	ns	n	NNS
cord-293304-kakxmc14	260	33	of	of	IN
cord-293304-kakxmc14	260	34	simulation	simulation	NN
cord-293304-kakxmc14	260	35	,	,	,
cord-293304-kakxmc14	260	36	which	which	WDT
cord-293304-kakxmc14	260	37	indicates	indicate	VBZ
cord-293304-kakxmc14	260	38	that	that	IN
cord-293304-kakxmc14	260	39	the	the	DT
cord-293304-kakxmc14	260	40	system	system	NN
cord-293304-kakxmc14	260	41	has	have	VBZ
cord-293304-kakxmc14	260	42	reached	reach	VBN
cord-293304-kakxmc14	260	43	stable	stable	JJ
cord-293304-kakxmc14	260	44	equilibrium	equilibrium	NN
cord-293304-kakxmc14	260	45	state	state	NN
cord-293304-kakxmc14	260	46	and	and	CC
cord-293304-kakxmc14	260	47	has	have	VBZ
cord-293304-kakxmc14	260	48	been	be	VBN
cord-293304-kakxmc14	260	49	confined	confine	VBN
cord-293304-kakxmc14	260	50	in	in	IN
cord-293304-kakxmc14	260	51	the	the	DT
cord-293304-kakxmc14	260	52	active	active	JJ
cord-293304-kakxmc14	260	53	site	site	NN
cord-293304-kakxmc14	260	54	.	.	.
cord-293304-kakxmc14	261	1	The	the	DT
cord-293304-kakxmc14	261	2	RMSD	RMSD	NNP
cord-293304-kakxmc14	261	3	of	of	IN
cord-293304-kakxmc14	261	4	pq10	pq10	NNP
cord-293304-kakxmc14	261	5	requires	require	VBZ
cord-293304-kakxmc14	261	6	an	an	DT
cord-293304-kakxmc14	261	7	extension	extension	NN
cord-293304-kakxmc14	261	8	of	of	IN
cord-293304-kakxmc14	261	9	stabilization	stabilization	NN
cord-293304-kakxmc14	261	10	time	time	NN
cord-293304-kakxmc14	261	11	to	to	TO
cord-293304-kakxmc14	261	12	reach	reach	VB
cord-293304-kakxmc14	262	1	The	the	DT
cord-293304-kakxmc14	262	2	root−mean−square	root−mean−square	JJ
cord-293304-kakxmc14	262	3	fluctuation	fluctuation	NN
cord-293304-kakxmc14	262	4	(	(	-LRB-
cord-293304-kakxmc14	262	5	RMSF	RMSF	NNP
cord-293304-kakxmc14	262	6	)	)	-RRB-
cord-293304-kakxmc14	262	7	plot	plot	NN
cord-293304-kakxmc14	262	8	gives	give	VBZ
cord-293304-kakxmc14	262	9	the	the	DT
cord-293304-kakxmc14	262	10	fluctuations	fluctuation	NNS
cord-293304-kakxmc14	262	11	of	of	IN
cord-293304-kakxmc14	262	12	individual	individual	JJ
cord-293304-kakxmc14	262	13	residues	residue	NNS
cord-293304-kakxmc14	262	14	in	in	IN
cord-293304-kakxmc14	262	15	the	the	DT
cord-293304-kakxmc14	262	16	protein	protein	NN
cord-293304-kakxmc14	262	17	backbone	backbone	NN
cord-293304-kakxmc14	262	18	.	.	.
cord-293304-kakxmc14	263	1	64	64	CD
cord-293304-kakxmc14	263	2	Higher	high	JJR
cord-293304-kakxmc14	263	3	RMSF	RMSF	NNP
cord-293304-kakxmc14	263	4	denotes	denote	VBZ
cord-293304-kakxmc14	263	5	higher	high	JJR
cord-293304-kakxmc14	263	6	flexibility	flexibility	NN
cord-293304-kakxmc14	263	7	and	and	CC
cord-293304-kakxmc14	263	8	vice	vice	NN
cord-293304-kakxmc14	263	9	versa	versa	RB
cord-293304-kakxmc14	263	10	.	.	.
cord-293304-kakxmc14	264	1	65	65	CD
cord-293304-kakxmc14	265	1	The	the	DT
cord-293304-kakxmc14	265	2	RMSF	rmsf	JJ
cord-293304-kakxmc14	265	3	plot	plot	NN
cord-293304-kakxmc14	265	4	(	(	-LRB-
cord-293304-kakxmc14	265	5	Figure	figure	NN
cord-293304-kakxmc14	265	6	7b	7b	CD
cord-293304-kakxmc14	265	7	)	)	-RRB-
cord-293304-kakxmc14	265	8	showed	show	VBD
cord-293304-kakxmc14	265	9	greater	great	JJR
cord-293304-kakxmc14	265	10	residue	residue	NN
cord-293304-kakxmc14	265	11	flexibility	flexibility	NN
cord-293304-kakxmc14	265	12	for	for	IN
cord-293304-kakxmc14	265	13	pq9	pq9	VBN
cord-293304-kakxmc14	265	14	and	and	CC
cord-293304-kakxmc14	265	15	pq10	pq10	NNS
cord-293304-kakxmc14	265	16	compared	compare	VBN
cord-293304-kakxmc14	265	17	to	to	IN
cord-293304-kakxmc14	265	18	the	the	DT
cord-293304-kakxmc14	265	19	unbound	unbound	JJ
cord-293304-kakxmc14	265	20	form	form	NN
cord-293304-kakxmc14	265	21	.	.	.
cord-293304-kakxmc14	266	1	pq8	pq8	NNP
cord-293304-kakxmc14	266	2	and	and	CC
cord-293304-kakxmc14	266	3	A12	A12	NNP
cord-293304-kakxmc14	266	4	have	have	VBP
cord-293304-kakxmc14	266	5	comparable	comparable	JJ
cord-293304-kakxmc14	266	6	RMSF	rmsf	JJ
cord-293304-kakxmc14	266	7	values	value	NNS
cord-293304-kakxmc14	266	8	with	with	IN
cord-293304-kakxmc14	266	9	that	that	DT
cord-293304-kakxmc14	266	10	of	of	IN
cord-293304-kakxmc14	266	11	the	the	DT
cord-293304-kakxmc14	266	12	apo	apo	NNP
cord-293304-kakxmc14	266	13	form	form	NN
cord-293304-kakxmc14	266	14	.	.	.
cord-293304-kakxmc14	267	1	The	the	DT
cord-293304-kakxmc14	267	2	Cys145	cys145	NN
cord-293304-kakxmc14	267	3	and	and	CC
cord-293304-kakxmc14	267	4	His41	His41	NNP
cord-293304-kakxmc14	267	5	residues	residue	NNS
cord-293304-kakxmc14	267	6	involved	involve	VBN
cord-293304-kakxmc14	267	7	in	in	IN
cord-293304-kakxmc14	267	8	the	the	DT
cord-293304-kakxmc14	267	9	catalytic	catalytic	JJ
cord-293304-kakxmc14	267	10	cycle	cycle	NN
cord-293304-kakxmc14	267	11	have	have	VBP
cord-293304-kakxmc14	267	12	fluctuations	fluctuation	NNS
cord-293304-kakxmc14	267	13	with	with	IN
cord-293304-kakxmc14	267	14	greater	great	JJR
cord-293304-kakxmc14	267	15	than	than	IN
cord-293304-kakxmc14	267	16	0.7	0.7	CD
cord-293304-kakxmc14	267	17	Å	å	NN
cord-293304-kakxmc14	267	18	in	in	IN
cord-293304-kakxmc14	267	19	apoprotein	apoprotein	NNP
cord-293304-kakxmc14	267	20	.	.	.
cord-293304-kakxmc14	268	1	In	in	IN
cord-293304-kakxmc14	268	2	pq8	pq8	JJ
cord-293304-kakxmc14	268	3	and	and	CC
cord-293304-kakxmc14	268	4	pq9	pq9	VBN
cord-293304-kakxmc14	268	5	,	,	,
cord-293304-kakxmc14	268	6	it	-PRON-	PRP
cord-293304-kakxmc14	268	7	fluctuates	fluctuate	VBZ
cord-293304-kakxmc14	268	8	more	more	JJR
cord-293304-kakxmc14	268	9	than	than	IN
cord-293304-kakxmc14	268	10	3	3	CD
cord-293304-kakxmc14	268	11	Å	å	NN
cord-293304-kakxmc14	268	12	,	,	,
cord-293304-kakxmc14	268	13	while	while	IN
cord-293304-kakxmc14	268	14	in	in	IN
cord-293304-kakxmc14	268	15	pq10	pq10	NN
cord-293304-kakxmc14	268	16	and	and	CC
cord-293304-kakxmc14	268	17	A12	A12	NNP
cord-293304-kakxmc14	268	18	,	,	,
cord-293304-kakxmc14	268	19	there	there	EX
cord-293304-kakxmc14	268	20	is	be	VBZ
cord-293304-kakxmc14	268	21	fluctuation	fluctuation	NN
cord-293304-kakxmc14	268	22	less	less	JJR
cord-293304-kakxmc14	268	23	than	than	IN
cord-293304-kakxmc14	268	24	0.6	0.6	CD
cord-293304-kakxmc14	268	25	Å.	å.	NN
cord-293304-kakxmc14	269	1	In	in	IN
cord-293304-kakxmc14	269	2	all	all	PDT
cord-293304-kakxmc14	269	3	the	the	DT
cord-293304-kakxmc14	269	4	systems	system	NNS
cord-293304-kakxmc14	269	5	,	,	,
cord-293304-kakxmc14	269	6	the	the	DT
cord-293304-kakxmc14	269	7	active	active	JJ
cord-293304-kakxmc14	269	8	site	site	NN
cord-293304-kakxmc14	269	9	residues	residue	NNS
cord-293304-kakxmc14	269	10	from	from	IN
cord-293304-kakxmc14	269	11	140	140	CD
cord-293304-kakxmc14	269	12	to	to	TO
cord-293304-kakxmc14	269	13	190	190	CD
cord-293304-kakxmc14	269	14	have	have	VBP
cord-293304-kakxmc14	269	15	the	the	DT
cord-293304-kakxmc14	269	16	highest	high	JJS
cord-293304-kakxmc14	269	17	fluctuations	fluctuation	NNS
cord-293304-kakxmc14	269	18	.	.	.
cord-293304-kakxmc14	270	1	The	the	DT
cord-293304-kakxmc14	270	2	structural	structural	JJ
cord-293304-kakxmc14	270	3	flexibility	flexibility	NN
cord-293304-kakxmc14	270	4	or	or	CC
cord-293304-kakxmc14	270	5	compactness	compactness	NN
cord-293304-kakxmc14	270	6	of	of	IN
cord-293304-kakxmc14	270	7	the	the	DT
cord-293304-kakxmc14	270	8	protein	protein	NN
cord-293304-kakxmc14	270	9	molecule	molecule	NN
cord-293304-kakxmc14	270	10	is	be	VBZ
cord-293304-kakxmc14	270	11	analyzed	analyze	VBN
cord-293304-kakxmc14	270	12	by	by	IN
cord-293304-kakxmc14	270	13	the	the	DT
cord-293304-kakxmc14	270	14	radius	radius	NN
cord-293304-kakxmc14	270	15	of	of	IN
cord-293304-kakxmc14	270	16	gyration	gyration	NN
cord-293304-kakxmc14	270	17	.	.	.
cord-293304-kakxmc14	271	1	66	66	CD
cord-293304-kakxmc14	272	1	The	the	DT
cord-293304-kakxmc14	272	2	protein	protein	NN
cord-293304-kakxmc14	272	3	is	be	VBZ
cord-293304-kakxmc14	272	4	supposed	suppose	VBN
cord-293304-kakxmc14	272	5	to	to	TO
cord-293304-kakxmc14	272	6	maintain	maintain	VB
cord-293304-kakxmc14	272	7	a	a	DT
cord-293304-kakxmc14	272	8	relatively	relatively	RB
cord-293304-kakxmc14	272	9	steady	steady	JJ
cord-293304-kakxmc14	272	10	value	value	NN
cord-293304-kakxmc14	272	11	for	for	IN
cord-293304-kakxmc14	272	12	R	r	NN
cord-293304-kakxmc14	272	13	g	g	NN
cord-293304-kakxmc14	272	14	.	.	.
cord-293304-kakxmc14	273	1	From	from	IN
cord-293304-kakxmc14	273	2	inspection	inspection	NN
cord-293304-kakxmc14	273	3	of	of	IN
cord-293304-kakxmc14	273	4	Figure	Figure	NNP
cord-293304-kakxmc14	273	5	7c	7c	CD
cord-293304-kakxmc14	273	6	,	,	,
cord-293304-kakxmc14	273	7	it	-PRON-	PRP
cord-293304-kakxmc14	273	8	can	can	MD
cord-293304-kakxmc14	273	9	be	be	VB
cord-293304-kakxmc14	273	10	seen	see	VBN
cord-293304-kakxmc14	273	11	that	that	IN
cord-293304-kakxmc14	273	12	R	r	NN
cord-293304-kakxmc14	273	13	g	g	NN
cord-293304-kakxmc14	273	14	has	have	VBZ
cord-293304-kakxmc14	273	15	almost	almost	RB
cord-293304-kakxmc14	273	16	no	no	DT
cord-293304-kakxmc14	273	17	significant	significant	JJ
cord-293304-kakxmc14	273	18	variance	variance	NN
cord-293304-kakxmc14	273	19	with	with	IN
cord-293304-kakxmc14	273	20	the	the	DT
cord-293304-kakxmc14	273	21	average	average	JJ
cord-293304-kakxmc14	273	22	R	r	NN
cord-293304-kakxmc14	273	23	g	g	NN
cord-293304-kakxmc14	273	24	values	value	NNS
cord-293304-kakxmc14	273	25	of	of	IN
cord-293304-kakxmc14	273	26	22	22	CD
cord-293304-kakxmc14	273	27	Å.	å.	NN
cord-293304-kakxmc14	274	1	The	the	DT
cord-293304-kakxmc14	274	2	ligand	ligand	NN
cord-293304-kakxmc14	274	3	bound	bind	VBN
cord-293304-kakxmc14	274	4	form	form	NN
cord-293304-kakxmc14	274	5	has	have	VBZ
cord-293304-kakxmc14	274	6	lower	low	JJR
cord-293304-kakxmc14	274	7	R	r	NN
cord-293304-kakxmc14	274	8	g	g	NN
cord-293304-kakxmc14	274	9	values	value	NNS
cord-293304-kakxmc14	274	10	compared	compare	VBN
cord-293304-kakxmc14	274	11	to	to	IN
cord-293304-kakxmc14	274	12	apoprotein	apoprotein	NNP
cord-293304-kakxmc14	274	13	,	,	,
cord-293304-kakxmc14	274	14	which	which	WDT
cord-293304-kakxmc14	274	15	indicates	indicate	VBZ
cord-293304-kakxmc14	274	16	that	that	IN
cord-293304-kakxmc14	274	17	the	the	DT
cord-293304-kakxmc14	274	18	bound	bind	VBN
cord-293304-kakxmc14	274	19	structures	structure	NNS
cord-293304-kakxmc14	274	20	are	be	VBP
cord-293304-kakxmc14	274	21	more	more	RBR
cord-293304-kakxmc14	274	22	compact	compact	JJ
cord-293304-kakxmc14	274	23	.	.	.
cord-293304-kakxmc14	275	1	Molecular	molecular	JJ
cord-293304-kakxmc14	275	2	docking	docking	NN
cord-293304-kakxmc14	275	3	analysis	analysis	NN
cord-293304-kakxmc14	275	4	of	of	IN
cord-293304-kakxmc14	275	5	chloroquine	chloroquine	NNP
cord-293304-kakxmc14	275	6	and	and	CC
cord-293304-kakxmc14	275	7	hydroxychloroquine	hydroxychloroquine	NN
cord-293304-kakxmc14	275	8	on	on	IN
cord-293304-kakxmc14	275	9	main	main	JJ
cord-293304-kakxmc14	275	10	protease	protease	NN
cord-293304-kakxmc14	276	1	(	(	-LRB-
cord-293304-kakxmc14	276	2	3CL	3CL	NNP
cord-293304-kakxmc14	276	3	pro	pro	JJ
cord-293304-kakxmc14	276	4	)	)	-RRB-
cord-293304-kakxmc14	276	5	protein	protein	NN
cord-293304-kakxmc14	276	6	has	have	VBZ
cord-293304-kakxmc14	276	7	shown	show	VBN
cord-293304-kakxmc14	276	8	that	that	IN
cord-293304-kakxmc14	276	9	HCQ	HCQ	NNP
cord-293304-kakxmc14	276	10	is	be	VBZ
cord-293304-kakxmc14	276	11	more	more	RBR
cord-293304-kakxmc14	276	12	efficient	efficient	JJ
cord-293304-kakxmc14	276	13	than	than	IN
cord-293304-kakxmc14	276	14	CQ	CQ	NNP
cord-293304-kakxmc14	276	15	.	.	.
cord-293304-kakxmc14	277	1	More	more	RBR
cord-293304-kakxmc14	277	2	potent	potent	JJ
cord-293304-kakxmc14	277	3	inhibitors	inhibitor	NNS
cord-293304-kakxmc14	277	4	of	of	IN
cord-293304-kakxmc14	277	5	3CL	3CL	NNP
cord-293304-kakxmc14	277	6	pro	pro	JJ
cord-293304-kakxmc14	277	7	have	have	VBP
cord-293304-kakxmc14	277	8	been	be	VBN
cord-293304-kakxmc14	277	9	identified	identify	VBN
cord-293304-kakxmc14	277	10	through	through	IN
cord-293304-kakxmc14	277	11	docking	docking	NN
cord-293304-kakxmc14	277	12	studies	study	NNS
cord-293304-kakxmc14	277	13	.	.	.
cord-293304-kakxmc14	278	1	The	the	DT
cord-293304-kakxmc14	278	2	interactions	interaction	NNS
cord-293304-kakxmc14	278	3	with	with	IN
cord-293304-kakxmc14	278	4	the	the	DT
cord-293304-kakxmc14	278	5	active	active	JJ
cord-293304-kakxmc14	278	6	site	site	NN
cord-293304-kakxmc14	278	7	residues	residue	NNS
cord-293304-kakxmc14	278	8	,	,	,
cord-293304-kakxmc14	278	9	especially	especially	RB
cord-293304-kakxmc14	278	10	with	with	IN
cord-293304-kakxmc14	278	11	Cys145	cys145	ADD
cord-293304-kakxmc14	278	12	and	and	CC
cord-293304-kakxmc14	278	13	His41	His41	NNP
cord-293304-kakxmc14	278	14	,	,	,
cord-293304-kakxmc14	278	15	which	which	WDT
cord-293304-kakxmc14	278	16	are	be	VBP
cord-293304-kakxmc14	278	17	the	the	DT
cord-293304-kakxmc14	278	18	key	key	JJ
cord-293304-kakxmc14	278	19	residues	residue	NNS
cord-293304-kakxmc14	278	20	involved	involve	VBN
cord-293304-kakxmc14	278	21	in	in	IN
cord-293304-kakxmc14	278	22	catalytic	catalytic	JJ
cord-293304-kakxmc14	278	23	diad	diad	VBN
cord-293304-kakxmc14	278	24	for	for	IN
cord-293304-kakxmc14	278	25	proteolysis	proteolysis	NN
cord-293304-kakxmc14	278	26	in	in	IN
cord-293304-kakxmc14	278	27	the	the	DT
cord-293304-kakxmc14	278	28	enzyme	enzyme	NN
cord-293304-kakxmc14	278	29	,	,	,
cord-293304-kakxmc14	278	30	are	be	VBP
cord-293304-kakxmc14	278	31	responsible	responsible	JJ
cord-293304-kakxmc14	278	32	for	for	IN
cord-293304-kakxmc14	278	33	the	the	DT
cord-293304-kakxmc14	278	34	activity	activity	NN
cord-293304-kakxmc14	278	35	of	of	IN
cord-293304-kakxmc14	278	36	these	these	DT
cord-293304-kakxmc14	278	37	compounds	compound	NNS
cord-293304-kakxmc14	278	38	.	.	.
cord-293304-kakxmc14	279	1	A	a	DT
cord-293304-kakxmc14	279	2	regression	regression	NN
cord-293304-kakxmc14	279	3	model	model	NN
cord-293304-kakxmc14	279	4	with	with	IN
cord-293304-kakxmc14	279	5	R	R	NNP
cord-293304-kakxmc14	279	6	2	2	CD
cord-293304-kakxmc14	279	7	=	=	SYM
cord-293304-kakxmc14	279	8	0.9039	0.9039	CD
cord-293304-kakxmc14	279	9	and	and	CC
cord-293304-kakxmc14	279	10	Q	Q	NNP
cord-293304-kakxmc14	279	11	2	2	CD
cord-293304-kakxmc14	279	12	=	=	SYM
cord-293304-kakxmc14	279	13	0.8848	0.8848	CD
cord-293304-kakxmc14	279	14	was	be	VBD
cord-293304-kakxmc14	279	15	developed	develop	VBN
cord-293304-kakxmc14	279	16	correlating	correlate	VBG
cord-293304-kakxmc14	279	17	binding	bind	VBG
cord-293304-kakxmc14	279	18	energy	energy	NN
cord-293304-kakxmc14	279	19	with	with	IN
cord-293304-kakxmc14	279	20	the	the	DT
cord-293304-kakxmc14	279	21	molecular	molecular	JJ
cord-293304-kakxmc14	279	22	descriptors	descriptor	NNS
cord-293304-kakxmc14	279	23	.	.	.
cord-293304-kakxmc14	280	1	This	this	DT
cord-293304-kakxmc14	280	2	model	model	NN
cord-293304-kakxmc14	280	3	was	be	VBD
cord-293304-kakxmc14	280	4	used	use	VBN
cord-293304-kakxmc14	280	5	to	to	TO
cord-293304-kakxmc14	280	6	predict	predict	VB
cord-293304-kakxmc14	280	7	the	the	DT
cord-293304-kakxmc14	280	8	binding	bind	VBG
cord-293304-kakxmc14	280	9	energies	energy	NNS
cord-293304-kakxmc14	280	10	of	of	IN
cord-293304-kakxmc14	280	11	novel	novel	JJ
cord-293304-kakxmc14	280	12	molecules	molecule	NNS
cord-293304-kakxmc14	280	13	.	.	.
cord-293304-kakxmc14	281	1	The	the	DT
cord-293304-kakxmc14	281	2	primaquine	primaquine	NN
cord-293304-kakxmc14	281	3	derivatives	derivative	NNS
cord-293304-kakxmc14	281	4	and	and	CC
cord-293304-kakxmc14	281	5	antiviral	antiviral	JJ
cord-293304-kakxmc14	281	6	compounds	compound	NNS
cord-293304-kakxmc14	281	7	obtained	obtain	VBN
cord-293304-kakxmc14	281	8	from	from	IN
cord-293304-kakxmc14	281	9	Asinex	Asinex	NNP
cord-293304-kakxmc14	281	10	compound	compound	NN
cord-293304-kakxmc14	281	11	library	library	NN
cord-293304-kakxmc14	281	12	were	be	VBD
cord-293304-kakxmc14	281	13	screened	screen	VBN
cord-293304-kakxmc14	281	14	using	use	VBG
cord-293304-kakxmc14	281	15	the	the	DT
cord-293304-kakxmc14	281	16	regression	regression	NN
cord-293304-kakxmc14	281	17	model	model	NN
cord-293304-kakxmc14	281	18	,	,	,
cord-293304-kakxmc14	281	19	and	and	CC
cord-293304-kakxmc14	281	20	the	the	DT
cord-293304-kakxmc14	281	21	hit	hit	NN
cord-293304-kakxmc14	281	22	compounds	compound	NNS
cord-293304-kakxmc14	281	23	thus	thus	RB
cord-293304-kakxmc14	281	24	obtained	obtain	VBN
cord-293304-kakxmc14	281	25	were	be	VBD
cord-293304-kakxmc14	281	26	further	further	RB
cord-293304-kakxmc14	281	27	docked	dock	VBN
cord-293304-kakxmc14	281	28	with	with	IN
cord-293304-kakxmc14	281	29	3CL	3cl	CD
cord-293304-kakxmc14	281	30	pro	pro	JJ
cord-293304-kakxmc14	281	31	protein	protein	NN
cord-293304-kakxmc14	281	32	.	.	.
cord-293304-kakxmc14	282	1	They	-PRON-	PRP
cord-293304-kakxmc14	282	2	showed	show	VBD
cord-293304-kakxmc14	282	3	less	less	RBR
cord-293304-kakxmc14	282	4	binding	binding	JJ
cord-293304-kakxmc14	282	5	energies	energy	NNS
cord-293304-kakxmc14	282	6	and	and	CC
cord-293304-kakxmc14	282	7	proper	proper	JJ
cord-293304-kakxmc14	282	8	interactions	interaction	NNS
cord-293304-kakxmc14	282	9	with	with	IN
cord-293304-kakxmc14	282	10	the	the	DT
cord-293304-kakxmc14	282	11	target	target	NN
cord-293304-kakxmc14	282	12	,	,	,
cord-293304-kakxmc14	282	13	main	main	JJ
cord-293304-kakxmc14	282	14	protease	protease	NN
cord-293304-kakxmc14	282	15	(	(	-LRB-
cord-293304-kakxmc14	282	16	3CL	3CL	NNP
cord-293304-kakxmc14	282	17	pro	pro	JJ
cord-293304-kakxmc14	282	18	)	)	-RRB-
cord-293304-kakxmc14	282	19	.	.	.
cord-293304-kakxmc14	283	1	Molecular	molecular	JJ
cord-293304-kakxmc14	283	2	dynamics	dynamic	NNS
cord-293304-kakxmc14	283	3	studies	study	NNS
cord-293304-kakxmc14	283	4	on	on	IN
cord-293304-kakxmc14	283	5	these	these	DT
cord-293304-kakxmc14	283	6	top	top	JJ
cord-293304-kakxmc14	283	7	four	four	CD
cord-293304-kakxmc14	283	8	compounds	compound	NNS
cord-293304-kakxmc14	283	9	pq8	pq8	JJ
cord-293304-kakxmc14	283	10	,	,	,
cord-293304-kakxmc14	283	11	pq9	pq9	VBN
cord-293304-kakxmc14	283	12	,	,	,
cord-293304-kakxmc14	283	13	pq10	pq10	NNP
cord-293304-kakxmc14	283	14	,	,	,
cord-293304-kakxmc14	283	15	and	and	CC
cord-293304-kakxmc14	283	16	A12	A12	NNP
cord-293304-kakxmc14	283	17	revealed	reveal	VBD
cord-293304-kakxmc14	283	18	their	-PRON-	PRP$
cord-293304-kakxmc14	283	19	binding	bind	VBG
cord-293304-kakxmc14	283	20	stability	stability	NN
cord-293304-kakxmc14	283	21	and	and	CC
cord-293304-kakxmc14	283	22	conformational	conformational	JJ
cord-293304-kakxmc14	283	23	changes	change	NNS
cord-293304-kakxmc14	283	24	associated	associate	VBN
cord-293304-kakxmc14	283	25	with	with	IN
cord-293304-kakxmc14	283	26	the	the	DT
cord-293304-kakxmc14	283	27	protein−ligand	protein−ligand	NNP
cord-293304-kakxmc14	283	28	complexes	complex	NNS
cord-293304-kakxmc14	283	29	.	.	.
cord-293304-kakxmc14	284	1	Hence	hence	RB
cord-293304-kakxmc14	284	2	,	,	,
cord-293304-kakxmc14	284	3	these	these	DT
cord-293304-kakxmc14	284	4	four	four	CD
cord-293304-kakxmc14	284	5	compounds	compound	NNS
cord-293304-kakxmc14	284	6	are	be	VBP
cord-293304-kakxmc14	284	7	proposed	propose	VBN
cord-293304-kakxmc14	284	8	for	for	IN
cord-293304-kakxmc14	284	9	validation	validation	NN
cord-293304-kakxmc14	284	10	and	and	CC
cord-293304-kakxmc14	284	11	further	further	JJ
cord-293304-kakxmc14	284	12	studies	study	NNS
cord-293304-kakxmc14	284	13	as	as	IN
cord-293304-kakxmc14	284	14	more	more	RBR
cord-293304-kakxmc14	284	15	efficient	efficient	JJ
cord-293304-kakxmc14	284	16	medication	medication	NN
cord-293304-kakxmc14	284	17	for	for	IN
cord-293304-kakxmc14	284	18	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	284	19	.	.	.
cord-293304-kakxmc14	285	1	The	the	DT
cord-293304-kakxmc14	285	2	Supporting	Supporting	NNP
cord-293304-kakxmc14	285	3	Information	Information	NNP
cord-293304-kakxmc14	285	4	is	be	VBZ
cord-293304-kakxmc14	285	5	available	available	JJ
cord-293304-kakxmc14	285	6	free	free	JJ
cord-293304-kakxmc14	285	7	of	of	IN
cord-293304-kakxmc14	285	8	charge	charge	NN
cord-293304-kakxmc14	285	9	at	at	IN
cord-293304-kakxmc14	285	10	https://pubs.acs.org/doi/10.1021/acs.jproteome.0c00683	https://pubs.acs.org/doi/10.1021/acs.jproteome.0c00683	NNP
cord-293304-kakxmc14	285	11	.	.	.
cord-293304-kakxmc14	286	1	Binding	bind	VBG
cord-293304-kakxmc14	286	2	energy	energy	NN
cord-293304-kakxmc14	286	3	obtained	obtain	VBN
cord-293304-kakxmc14	286	4	for	for	IN
cord-293304-kakxmc14	286	5	docking	docking	NN
cord-293304-kakxmc14	286	6	CQ	CQ	NNP
cord-293304-kakxmc14	286	7	and	and	CC
cord-293304-kakxmc14	286	8	HCQ	HCQ	NNP
cord-293304-kakxmc14	286	9	with	with	IN
cord-293304-kakxmc14	286	10	3CL	3cl	CD
cord-293304-kakxmc14	286	11	pro	pro	JJ
cord-293304-kakxmc14	286	12	and	and	CC
cord-293304-kakxmc14	286	13	PfDHFR	PfDHFR	NNP
cord-293304-kakxmc14	286	14	-	-	HYPH
cord-293304-kakxmc14	286	15	TS	ts	NN
cord-293304-kakxmc14	286	16	;	;	:
cord-293304-kakxmc14	286	17	structure	structure	NN
cord-293304-kakxmc14	286	18	of	of	IN
cord-293304-kakxmc14	286	19	CQ	CQ	NNP
cord-293304-kakxmc14	286	20	analogs	analog	NNS
cord-293304-kakxmc14	286	21	with	with	IN
cord-293304-kakxmc14	286	22	4-aminoquinoline	4-aminoquinoline	CD
cord-293304-kakxmc14	286	23	scaffold	scaffold	NN
cord-293304-kakxmc14	286	24	;	;	:
cord-293304-kakxmc14	286	25	structure	structure	NN
cord-293304-kakxmc14	286	26	of	of	IN
cord-293304-kakxmc14	286	27	chloroquine	chloroquine	NN
cord-293304-kakxmc14	286	28	analogs	analog	NNS
cord-293304-kakxmc14	286	29	with	with	IN
cord-293304-kakxmc14	286	30	quinoline	quinoline	NN
cord-293304-kakxmc14	286	31	scaffold	scaffold	NN
cord-293304-kakxmc14	286	32	,	,	,
cord-293304-kakxmc14	286	33	values	value	NNS
cord-293304-kakxmc14	286	34	for	for	IN
cord-293304-kakxmc14	286	35	internal	internal	JJ
cord-293304-kakxmc14	286	36	and	and	CC
cord-293304-kakxmc14	286	37	external	external	JJ
cord-293304-kakxmc14	286	38	validation	validation	NN
cord-293304-kakxmc14	286	39	criteria	criterion	NNS
cord-293304-kakxmc14	286	40	,	,	,
cord-293304-kakxmc14	286	41	binding	bind	VBG
cord-293304-kakxmc14	286	42	energy	energy	NN
cord-293304-kakxmc14	286	43	values	value	NNS
cord-293304-kakxmc14	286	44	of	of	IN
cord-293304-kakxmc14	286	45	training	training	NN
cord-293304-kakxmc14	286	46	and	and	CC
cord-293304-kakxmc14	286	47	test	test	NN
cord-293304-kakxmc14	286	48	molecules	molecule	NNS
cord-293304-kakxmc14	286	49	predicted	predict	VBN
cord-293304-kakxmc14	286	50	with	with	IN
cord-293304-kakxmc14	286	51	Model	Model	NNP
cord-293304-kakxmc14	286	52	2	2	CD
cord-293304-kakxmc14	286	53	;	;	:
cord-293304-kakxmc14	286	54	domains	domain	NNS
cord-293304-kakxmc14	286	55	and	and	CC
cord-293304-kakxmc14	286	56	active	active	JJ
cord-293304-kakxmc14	286	57	site	site	NN
cord-293304-kakxmc14	286	58	of	of	IN
cord-293304-kakxmc14	286	59	6LU7	6lu7	CD
cord-293304-kakxmc14	286	60	bound	bind	VBN
cord-293304-kakxmc14	286	61	with	with	IN
cord-293304-kakxmc14	286	62	inhibitor	inhibitor	NN
cord-293304-kakxmc14	286	63	N3	n3	NN
cord-293304-kakxmc14	286	64	;	;	:
cord-293304-kakxmc14	286	65	2D	2D	NNP
cord-293304-kakxmc14	286	66	interaction	interaction	NN
cord-293304-kakxmc14	286	67	diagrams	diagram	NNS
cord-293304-kakxmc14	286	68	of	of	IN
cord-293304-kakxmc14	286	69	docked	dock	VBN
cord-293304-kakxmc14	286	70	complexes	complex	NNS
cord-293304-kakxmc14	286	71	of	of	IN
cord-293304-kakxmc14	286	72	CQ	CQ	NNP
cord-293304-kakxmc14	286	73	,	,	,
cord-293304-kakxmc14	286	74	HCQ	HCQ	NNP
cord-293304-kakxmc14	286	75	with	with	IN
cord-293304-kakxmc14	286	76	3CL	3cl	CD
cord-293304-kakxmc14	286	77	pro	pro	JJ
cord-293304-kakxmc14	286	78	;	;	VBD
cord-293304-kakxmc14	286	79	docked	dock	VBN
cord-293304-kakxmc14	286	80	poses	pose	NNS
cord-293304-kakxmc14	286	81	of	of	IN
cord-293304-kakxmc14	286	82	CQ	CQ	NNP
cord-293304-kakxmc14	286	83	and	and	CC
cord-293304-kakxmc14	286	84	HCQ	HCQ	NNP
cord-293304-kakxmc14	286	85	in	in	IN
cord-293304-kakxmc14	286	86	active	active	JJ
cord-293304-kakxmc14	286	87	site	site	NN
cord-293304-kakxmc14	286	88	of	of	IN
cord-293304-kakxmc14	286	89	6LU7	6lu7	CD
cord-293304-kakxmc14	286	90	;	;	:
cord-293304-kakxmc14	286	91	2D	2D	NNP
cord-293304-kakxmc14	286	92	interaction	interaction	NN
cord-293304-kakxmc14	286	93	diagrams	diagram	NNS
cord-293304-kakxmc14	286	94	of	of	IN
cord-293304-kakxmc14	286	95	29	29	CD
cord-293304-kakxmc14	286	96	,	,	,
cord-293304-kakxmc14	286	97	25	25	CD
cord-293304-kakxmc14	286	98	,	,	,
cord-293304-kakxmc14	286	99	22	22	CD
cord-293304-kakxmc14	286	100	,	,	,
cord-293304-kakxmc14	286	101	8	8	CD
cord-293304-kakxmc14	286	102	,	,	,
cord-293304-kakxmc14	286	103	24	24	CD
cord-293304-kakxmc14	286	104	,	,	,
cord-293304-kakxmc14	286	105	1	1	CD
cord-293304-kakxmc14	286	106	,	,	,
cord-293304-kakxmc14	286	107	and	and	CC
cord-293304-kakxmc14	286	108	10	10	CD
cord-293304-kakxmc14	286	109	with	with	IN
cord-293304-kakxmc14	286	110	6LU7	6lu7	CD
cord-293304-kakxmc14	286	111	;	;	:
cord-293304-kakxmc14	286	112	structures	structure	NNS
cord-293304-kakxmc14	286	113	of	of	IN
cord-293304-kakxmc14	286	114	screened	screen	VBN
cord-293304-kakxmc14	286	115	compounds	compound	NNS
cord-293304-kakxmc14	286	116	from	from	IN
cord-293304-kakxmc14	286	117	Asinex	Asinex	NNP
cord-293304-kakxmc14	286	118	compound	compound	NN
cord-293304-kakxmc14	286	119	library	library	NN
cord-293304-kakxmc14	286	120	;	;	:
cord-293304-kakxmc14	286	121	2D	2D	NNP
cord-293304-kakxmc14	286	122	interaction	interaction	NN
cord-293304-kakxmc14	286	123	diagram	diagram	NN
cord-293304-kakxmc14	286	124	of	of	IN
cord-293304-kakxmc14	286	125	compounds	compound	NNS
cord-293304-kakxmc14	286	126	having	have	VBG
cord-293304-kakxmc14	286	127	unfavorable	unfavorable	JJ
cord-293304-kakxmc14	286	128	interaction	interaction	NN
cord-293304-kakxmc14	286	129	with	with	IN
cord-293304-kakxmc14	286	130	target	target	NN
cord-293304-kakxmc14	286	131	;	;	:
cord-293304-kakxmc14	286	132	2D	2D	NNP
cord-293304-kakxmc14	286	133	interaction	interaction	NN
cord-293304-kakxmc14	286	134	diagrams	diagram	NNS
cord-293304-kakxmc14	286	135	of	of	IN
cord-293304-kakxmc14	286	136	Asinex	Asinex	NNP
cord-293304-kakxmc14	286	137	compounds	compound	NNS
cord-293304-kakxmc14	286	138	with	with	IN
cord-293304-kakxmc14	286	139	6LU7	6lu7	CD
cord-293304-kakxmc14	286	140	protein	protein	NN
cord-293304-kakxmc14	286	141	(	(	-LRB-
cord-293304-kakxmc14	286	142	PDF	PDF	NNP
cord-293304-kakxmc14	286	143	)	)	-RRB-
cord-293304-kakxmc14	286	144	Research	Research	NNP
cord-293304-kakxmc14	286	145	and	and	CC
cord-293304-kakxmc14	286	146	Development	Development	NNP
cord-293304-kakxmc14	286	147	on	on	IN
cord-293304-kakxmc14	286	148	Therapeutic	therapeutic	JJ
cord-293304-kakxmc14	286	149	Agents	Agents	NNPS
cord-293304-kakxmc14	286	150	and	and	CC
cord-293304-kakxmc14	286	151	Vaccines	Vaccines	NNPS
cord-293304-kakxmc14	286	152	for	for	IN
cord-293304-kakxmc14	286	153	COVID-19	covid-19	CD
cord-293304-kakxmc14	286	154	and	and	CC
cord-293304-kakxmc14	286	155	Related	Related	NNP
cord-293304-kakxmc14	286	156	Human	Human	NNP
cord-293304-kakxmc14	286	157	Coronavirus	Coronavirus	NNP
cord-293304-kakxmc14	286	158	Diseases	Diseases	NNPS
cord-293304-kakxmc14	286	159	Diagnosing	diagnose	VBG
cord-293304-kakxmc14	286	160	COVID-19	covid-19	CD
cord-293304-kakxmc14	286	161	:	:	:
cord-293304-kakxmc14	286	162	The	the	DT
cord-293304-kakxmc14	286	163	Disease	Disease	NNP
cord-293304-kakxmc14	286	164	and	and	CC
cord-293304-kakxmc14	286	165	Tools	Tools	NNPS
cord-293304-kakxmc14	286	166	for	for	IN
cord-293304-kakxmc14	286	167	Detection	Detection	NNP
cord-293304-kakxmc14	286	168	A	A	NNP
cord-293304-kakxmc14	286	169	Review	Review	NNP
cord-293304-kakxmc14	286	170	of	of	IN
cord-293304-kakxmc14	286	171	the	the	DT
cord-293304-kakxmc14	286	172	2019	2019	CD
cord-293304-kakxmc14	286	173	Novel	Novel	NNP
cord-293304-kakxmc14	286	174	Coronavirus	Coronavirus	NNP
cord-293304-kakxmc14	286	175	(	(	-LRB-
cord-293304-kakxmc14	286	176	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	286	177	)	)	-RRB-
cord-293304-kakxmc14	286	178	Based	base	VBN
cord-293304-kakxmc14	286	179	on	on	IN
cord-293304-kakxmc14	286	180	Current	current	JJ
cord-293304-kakxmc14	286	181	Evidence	evidence	NN
cord-293304-kakxmc14	286	182	Coronavirus	Coronavirus	NNP
cord-293304-kakxmc14	286	183	Disease	Disease	NNP
cord-293304-kakxmc14	286	184	2019	2019	CD
cord-293304-kakxmc14	286	185	:	:	:
cord-293304-kakxmc14	286	186	Coronaviruses	Coronaviruses	NNP
cord-293304-kakxmc14	286	187	and	and	CC
cord-293304-kakxmc14	286	188	Blood	Blood	NNP
cord-293304-kakxmc14	286	189	Safety	Safety	NNP
cord-293304-kakxmc14	286	190	Severe	Severe	NNP
cord-293304-kakxmc14	286	191	Acute	acute	JJ
cord-293304-kakxmc14	286	192	Respiratory	Respiratory	NNP
cord-293304-kakxmc14	286	193	Syndrome	Syndrome	NNP
cord-293304-kakxmc14	286	194	Coronavirus	Coronavirus	NNP
cord-293304-kakxmc14	286	195	2	2	CD
cord-293304-kakxmc14	286	196	(	(	-LRB-
cord-293304-kakxmc14	286	197	SARS	SARS	NNP
cord-293304-kakxmc14	286	198	-	-	HYPH
cord-293304-kakxmc14	286	199	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	286	200	)	)	-RRB-
cord-293304-kakxmc14	286	201	:	:	:
cord-293304-kakxmc14	287	1	An	an	DT
cord-293304-kakxmc14	287	2	Overview	Overview	NNP
cord-293304-kakxmc14	287	3	of	of	IN
cord-293304-kakxmc14	287	4	Viral	Viral	NNP
cord-293304-kakxmc14	287	5	Structure	Structure	NNP
cord-293304-kakxmc14	287	6	and	and	CC
cord-293304-kakxmc14	287	7	Host	Host	NNP
cord-293304-kakxmc14	287	8	Response	Response	NNP
cord-293304-kakxmc14	287	9	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	287	10	)	)	-RRB-
cord-293304-kakxmc14	287	11	Weekly	Weekly	NNP
cord-293304-kakxmc14	287	12	Epidemiological	Epidemiological	NNP
cord-293304-kakxmc14	287	13	Update	Update	NNP
cord-293304-kakxmc14	287	14	and	and	CC
cord-293304-kakxmc14	287	15	Weekly	Weekly	NNP
cord-293304-kakxmc14	287	16	Operational	Operational	NNP
cord-293304-kakxmc14	287	17	Update	Update	NNP
cord-293304-kakxmc14	287	18	;	;	:
cord-293304-kakxmc14	287	19	WHO	who	WP
cord-293304-kakxmc14	287	20	Potential	Potential	NNP
cord-293304-kakxmc14	287	21	Interventions	Interventions	NNPS
cord-293304-kakxmc14	287	22	for	for	IN
cord-293304-kakxmc14	287	23	Novel	Novel	NNP
cord-293304-kakxmc14	287	24	Coronavirus	Coronavirus	NNP
cord-293304-kakxmc14	287	25	in	in	IN
cord-293304-kakxmc14	287	26	China	China	NNP
cord-293304-kakxmc14	287	27	:	:	:
cord-293304-kakxmc14	288	1	A	a	DT
cord-293304-kakxmc14	288	2	Systematic	Systematic	NNP
cord-293304-kakxmc14	288	3	Review	Review	NNP
cord-293304-kakxmc14	288	4	Structural	Structural	NNP
cord-293304-kakxmc14	288	5	Basis	Basis	NNP
cord-293304-kakxmc14	288	6	of	of	IN
cord-293304-kakxmc14	288	7	SARS	SARS	NNP
cord-293304-kakxmc14	288	8	-	-	HYPH
cord-293304-kakxmc14	288	9	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	288	10	3CLpro	3clpro	CD
cord-293304-kakxmc14	288	11	and	and	CC
cord-293304-kakxmc14	288	12	Anti	Anti	NNP
cord-293304-kakxmc14	288	13	-	-	NNP
cord-293304-kakxmc14	288	14	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	288	15	Drug	Drug	NNP
cord-293304-kakxmc14	288	16	Discovery	Discovery	NNP
cord-293304-kakxmc14	288	17	from	from	IN
cord-293304-kakxmc14	288	18	Medicinal	Medicinal	NNP
cord-293304-kakxmc14	288	19	Plants	Plants	NNPS
cord-293304-kakxmc14	289	1	An	an	DT
cord-293304-kakxmc14	289	2	Overview	Overview	NNP
cord-293304-kakxmc14	289	3	of	of	IN
cord-293304-kakxmc14	289	4	Severe	severe	JJ
cord-293304-kakxmc14	289	5	Acute	acute	JJ
cord-293304-kakxmc14	289	6	Respiratory	Respiratory	NNP
cord-293304-kakxmc14	289	7	Syndrome	Syndrome	NNP
cord-293304-kakxmc14	289	8	-	-	HYPH
cord-293304-kakxmc14	289	9	Coronavirus	Coronavirus	NNP
cord-293304-kakxmc14	289	10	(	(	-LRB-
cord-293304-kakxmc14	289	11	SARS	SARS	NNP
cord-293304-kakxmc14	289	12	-	-	HYPH
cord-293304-kakxmc14	289	13	CoV	CoV	NNP
cord-293304-kakxmc14	289	14	)	)	-RRB-
cord-293304-kakxmc14	289	15	3CL	3CL	NNP
cord-293304-kakxmc14	289	16	Protease	Protease	NNP
cord-293304-kakxmc14	289	17	Inhibitors	Inhibitors	NNP
cord-293304-kakxmc14	289	18	:	:	:
cord-293304-kakxmc14	289	19	Peptidomimetics	Peptidomimetics	NNP
cord-293304-kakxmc14	289	20	and	and	CC
cord-293304-kakxmc14	289	21	Small	Small	NNP
cord-293304-kakxmc14	289	22	Molecule	Molecule	NNP
cord-293304-kakxmc14	289	23	Chemotherapy	Chemotherapy	NNP
cord-293304-kakxmc14	289	24	Department	Department	NNP
cord-293304-kakxmc14	289	25	of	of	IN
cord-293304-kakxmc14	289	26	Medicinal	Medicinal	NNP
cord-293304-kakxmc14	289	27	Chemistry	Chemistry	NNP
cord-293304-kakxmc14	289	28	,	,	,
cord-293304-kakxmc14	289	29	Tokyo	Tokyo	NNP
cord-293304-kakxmc14	289	30	University	University	NNP
cord-293304-kakxmc14	289	31	of	of	IN
cord-293304-kakxmc14	289	32	Pharmacy	Pharmacy	NNP
cord-293304-kakxmc14	289	33	and	and	CC
cord-293304-kakxmc14	289	34	Life	Life	NNP
cord-293304-kakxmc14	289	35	Sciences	Sciences	NNPS
cord-293304-kakxmc14	289	36	Structure	Structure	NNP
cord-293304-kakxmc14	289	37	of	of	IN
cord-293304-kakxmc14	289	38	Mpro	Mpro	NNP
cord-293304-kakxmc14	289	39	from	from	IN
cord-293304-kakxmc14	289	40	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	289	41	Virus	Virus	NNP
cord-293304-kakxmc14	289	42	and	and	CC
cord-293304-kakxmc14	289	43	Discovery	Discovery	NNP
cord-293304-kakxmc14	289	44	of	of	IN
cord-293304-kakxmc14	289	45	Its	-PRON-	PRP$
cord-293304-kakxmc14	289	46	Inhibitors	Inhibitors	NNP
cord-293304-kakxmc14	289	47	Distinct	distinct	JJ
cord-293304-kakxmc14	289	48	Roles	role	NNS
cord-293304-kakxmc14	289	49	of	of	IN
cord-293304-kakxmc14	289	50	Catalytic	Catalytic	NNP
cord-293304-kakxmc14	289	51	Cysteine	Cysteine	NNP
cord-293304-kakxmc14	289	52	and	and	CC
cord-293304-kakxmc14	289	53	Histidine	Histidine	NNP
cord-293304-kakxmc14	289	54	in	in	IN
cord-293304-kakxmc14	289	55	the	the	DT
cord-293304-kakxmc14	289	56	Protease	Protease	NNP
cord-293304-kakxmc14	289	57	and	and	CC
cord-293304-kakxmc14	289	58	Ligase	Ligase	NNP
cord-293304-kakxmc14	289	59	Mechanisms	Mechanisms	NNPS
cord-293304-kakxmc14	289	60	of	of	IN
cord-293304-kakxmc14	289	61	Human	Human	NNP
cord-293304-kakxmc14	289	62	Legumain	Legumain	NNP
cord-293304-kakxmc14	290	1	As	as	IN
cord-293304-kakxmc14	290	2	Revealed	reveal	VBN
cord-293304-kakxmc14	290	3	by	by	IN
cord-293304-kakxmc14	290	4	DFT	DFT	NNP
cord-293304-kakxmc14	290	5	-	-	HYPH
cord-293304-kakxmc14	290	6	Based	base	VBN
cord-293304-kakxmc14	290	7	QM	QM	NNP
cord-293304-kakxmc14	290	8	/	/	SYM
cord-293304-kakxmc14	290	9	MM	MM	NNP
cord-293304-kakxmc14	290	10	Simulations	Simulations	NNPS
cord-293304-kakxmc14	290	11	Ongoing	Ongoing	NNP
cord-293304-kakxmc14	290	12	Clinical	Clinical	NNP
cord-293304-kakxmc14	290	13	Trials	Trials	NNPS
cord-293304-kakxmc14	290	14	for	for	IN
cord-293304-kakxmc14	290	15	the	the	DT
cord-293304-kakxmc14	290	16	Management	Management	NNP
cord-293304-kakxmc14	290	17	of	of	IN
cord-293304-kakxmc14	290	18	the	the	DT
cord-293304-kakxmc14	290	19	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	290	20	Pandemic	Pandemic	NNP
cord-293304-kakxmc14	290	21	Chloroquine	Chloroquine	NNP
cord-293304-kakxmc14	290	22	and	and	CC
cord-293304-kakxmc14	290	23	Hydroxychloroquine	Hydroxychloroquine	NNP
cord-293304-kakxmc14	290	24	in	in	IN
cord-293304-kakxmc14	290	25	the	the	DT
cord-293304-kakxmc14	290	26	Treatment	Treatment	NNP
cord-293304-kakxmc14	290	27	of	of	IN
cord-293304-kakxmc14	290	28	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	290	29	with	with	IN
cord-293304-kakxmc14	290	30	or	or	CC
cord-293304-kakxmc14	290	31	without	without	IN
cord-293304-kakxmc14	290	32	Diabetes	diabetes	NN
cord-293304-kakxmc14	290	33	:	:	:
cord-293304-kakxmc14	291	1	A	a	DT
cord-293304-kakxmc14	291	2	Systematic	Systematic	NNP
cord-293304-kakxmc14	291	3	Search	Search	NNP
cord-293304-kakxmc14	291	4	and	and	CC
cord-293304-kakxmc14	291	5	a	a	DT
cord-293304-kakxmc14	291	6	Narrative	Narrative	NNP
cord-293304-kakxmc14	291	7	Review	Review	NNP
cord-293304-kakxmc14	291	8	with	with	IN
cord-293304-kakxmc14	291	9	a	a	DT
cord-293304-kakxmc14	291	10	Special	Special	NNP
cord-293304-kakxmc14	291	11	Reference	reference	NN
cord-293304-kakxmc14	291	12	to	to	IN
cord-293304-kakxmc14	291	13	India	India	NNP
cord-293304-kakxmc14	291	14	and	and	CC
cord-293304-kakxmc14	291	15	Other	other	JJ
cord-293304-kakxmc14	291	16	Developing	Developing	NNP
cord-293304-kakxmc14	291	17	Countries	country	NNS
cord-293304-kakxmc14	292	1	Review	review	NN
cord-293304-kakxmc14	292	2	:	:	:
cord-293304-kakxmc14	293	1	Hydroxychloroquine	Hydroxychloroquine	NNP
cord-293304-kakxmc14	293	2	and	and	CC
cord-293304-kakxmc14	293	3	Chloroquine	Chloroquine	NNP
cord-293304-kakxmc14	293	4	for	for	IN
cord-293304-kakxmc14	293	5	Treatment	Treatment	NNP
cord-293304-kakxmc14	293	6	of	of	IN
cord-293304-kakxmc14	293	7	SARS	SARS	NNP
cord-293304-kakxmc14	293	8	-	-	HYPH
cord-293304-kakxmc14	293	9	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	293	10	(	(	-LRB-
cord-293304-kakxmc14	293	11	COVID-19	covid-19	VB
cord-293304-kakxmc14	293	12	)	)	-RRB-
cord-293304-kakxmc14	293	13	New	New	NNP
cord-293304-kakxmc14	293	14	Insights	Insights	NNPS
cord-293304-kakxmc14	293	15	on	on	IN
cord-293304-kakxmc14	293	16	the	the	DT
cord-293304-kakxmc14	293	17	Antiviral	Antiviral	NNP
cord-293304-kakxmc14	293	18	Effects	effect	NNS
cord-293304-kakxmc14	293	19	of	of	IN
cord-293304-kakxmc14	293	20	Chloroquine	Chloroquine	NNP
cord-293304-kakxmc14	293	21	against	against	IN
cord-293304-kakxmc14	293	22	Coronavirus	Coronavirus	NNP
cord-293304-kakxmc14	293	23	:	:	:
cord-293304-kakxmc14	293	24	What	what	WP
cord-293304-kakxmc14	293	25	to	to	TO
cord-293304-kakxmc14	293	26	Expect	expect	VB
cord-293304-kakxmc14	293	27	for	for	IN
cord-293304-kakxmc14	293	28	COVID-19	covid-19	NN
cord-293304-kakxmc14	293	29	?	?	.
cord-293304-kakxmc14	294	1	Recycling	recycling	NN
cord-293304-kakxmc14	294	2	of	of	IN
cord-293304-kakxmc14	294	3	Chloroquine	Chloroquine	NNP
cord-293304-kakxmc14	294	4	and	and	CC
cord-293304-kakxmc14	294	5	Its	-PRON-	PRP$
cord-293304-kakxmc14	294	6	Hydroxyl	Hydroxyl	NNP
cord-293304-kakxmc14	294	7	Analogue	Analogue	NNP
cord-293304-kakxmc14	294	8	to	to	TO
cord-293304-kakxmc14	294	9	Face	face	VB
cord-293304-kakxmc14	294	10	Bacterial	bacterial	JJ
cord-293304-kakxmc14	294	11	,	,	,
cord-293304-kakxmc14	294	12	Fungal	fungal	JJ
cord-293304-kakxmc14	294	13	and	and	CC
cord-293304-kakxmc14	294	14	Viral	Viral	NNP
cord-293304-kakxmc14	294	15	Infections	Infections	NNPS
cord-293304-kakxmc14	294	16	in	in	IN
cord-293304-kakxmc14	294	17	the	the	DT
cord-293304-kakxmc14	294	18	21st	21st	JJ
cord-293304-kakxmc14	294	19	Century	Century	NNP
cord-293304-kakxmc14	294	20	Hydroxychloroquine	Hydroxychloroquine	NNP
cord-293304-kakxmc14	294	21	,	,	,
cord-293304-kakxmc14	294	22	a	a	DT
cord-293304-kakxmc14	294	23	Less	less	RBR
cord-293304-kakxmc14	294	24	Toxic	toxic	JJ
cord-293304-kakxmc14	294	25	Derivative	derivative	NN
cord-293304-kakxmc14	294	26	of	of	IN
cord-293304-kakxmc14	294	27	Chloroquine	Chloroquine	NNP
cord-293304-kakxmc14	294	28	,	,	,
cord-293304-kakxmc14	294	29	Is	be	VBZ
cord-293304-kakxmc14	294	30	Effective	effective	JJ
cord-293304-kakxmc14	294	31	in	in	IN
cord-293304-kakxmc14	294	32	Inhibiting	inhibit	VBG
cord-293304-kakxmc14	294	33	SARS	SARS	NNP
cord-293304-kakxmc14	294	34	-	-	HYPH
cord-293304-kakxmc14	294	35	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	294	36	Infection	infection	NN
cord-293304-kakxmc14	294	37	in	in	IN
cord-293304-kakxmc14	294	38	Vitro	Vitro	NNP
cord-293304-kakxmc14	294	39	Introducing	introduce	VBG
cord-293304-kakxmc14	294	40	New	New	NNP
cord-293304-kakxmc14	294	41	Antimalarial	Antimalarial	NNP
cord-293304-kakxmc14	294	42	Analogues	Analogues	NNP
cord-293304-kakxmc14	294	43	of	of	IN
cord-293304-kakxmc14	294	44	Chloroquine	Chloroquine	NNP
cord-293304-kakxmc14	294	45	and	and	CC
cord-293304-kakxmc14	294	46	Amodiaquine	Amodiaquine	NNP
cord-293304-kakxmc14	294	47	:	:	:
cord-293304-kakxmc14	295	1	A	a	DT
cord-293304-kakxmc14	295	2	Narrative	Narrative	NNP
cord-293304-kakxmc14	295	3	Review	Review	NNP
cord-293304-kakxmc14	295	4	.	.	.
cord-293304-kakxmc14	296	1	Iran	Iran	NNP
cord-293304-kakxmc14	296	2	Chloroquine	Chloroquine	NNP
cord-293304-kakxmc14	296	3	Analogs	Analogs	NNP
cord-293304-kakxmc14	296	4	as	as	IN
cord-293304-kakxmc14	296	5	Antimalarial	Antimalarial	NNP
cord-293304-kakxmc14	296	6	Candidates	candidate	NNS
cord-293304-kakxmc14	296	7	with	with	IN
cord-293304-kakxmc14	296	8	Potent	potent	JJ
cord-293304-kakxmc14	296	9	in	in	IN
cord-293304-kakxmc14	296	10	Vitro	Vitro	NNP
cord-293304-kakxmc14	296	11	and	and	CC
cord-293304-kakxmc14	296	12	in	in	IN
cord-293304-kakxmc14	296	13	Vivo	Vivo	NNP
cord-293304-kakxmc14	296	14	Activity	Activity	NNP
cord-293304-kakxmc14	296	15	Chloroquine	Chloroquine	NNP
cord-293304-kakxmc14	296	16	Analogues	Analogues	NNPS
cord-293304-kakxmc14	296	17	in	in	IN
cord-293304-kakxmc14	296	18	Drug	Drug	NNP
cord-293304-kakxmc14	296	19	Discovery	Discovery	NNP
cord-293304-kakxmc14	296	20	:	:	:
cord-293304-kakxmc14	297	1	New	New	NNP
cord-293304-kakxmc14	297	2	Directions	direction	NNS
cord-293304-kakxmc14	297	3	of	of	IN
cord-293304-kakxmc14	297	4	Uses	Uses	NNP
cord-293304-kakxmc14	297	5	,	,	,
cord-293304-kakxmc14	297	6	Mechanisms	Mechanisms	NNPS
cord-293304-kakxmc14	297	7	of	of	IN
cord-293304-kakxmc14	297	8	Actions	Actions	NNPS
cord-293304-kakxmc14	297	9	and	and	CC
cord-293304-kakxmc14	297	10	Toxic	toxic	JJ
cord-293304-kakxmc14	297	11	Manifestations	manifestation	NNS
cord-293304-kakxmc14	297	12	from	from	IN
cord-293304-kakxmc14	297	13	Malaria	Malaria	NNP
cord-293304-kakxmc14	297	14	to	to	IN
cord-293304-kakxmc14	297	15	Multifarious	multifarious	JJ
cord-293304-kakxmc14	297	16	Diseases	Diseases	NNPS
cord-293304-kakxmc14	297	17	Update	update	NN
cord-293304-kakxmc14	297	18	:	:	:
cord-293304-kakxmc14	297	19	Improved	Improved	NNP
cord-293304-kakxmc14	297	20	Access	Access	NNP
cord-293304-kakxmc14	297	21	to	to	IN
cord-293304-kakxmc14	297	22	Chemical	Chemical	NNP
cord-293304-kakxmc14	297	23	Data	Data	NNP
cord-293304-kakxmc14	297	24	Avogadro	Avogadro	NNP
cord-293304-kakxmc14	297	25	:	:	:
cord-293304-kakxmc14	297	26	An	an	DT
cord-293304-kakxmc14	297	27	Advanced	advanced	JJ
cord-293304-kakxmc14	297	28	Semantic	Semantic	NNP
cord-293304-kakxmc14	297	29	Chemical	Chemical	NNP
cord-293304-kakxmc14	297	30	Editor	Editor	NNP
cord-293304-kakxmc14	297	31	,	,	,
cord-293304-kakxmc14	297	32	Visualization	Visualization	NNP
cord-293304-kakxmc14	297	33	,	,	,
cord-293304-kakxmc14	297	34	and	and	CC
cord-293304-kakxmc14	297	35	Analysis	Analysis	NNP
cord-293304-kakxmc14	297	36	Platform	Platform	NNP
cord-293304-kakxmc14	297	37	Avogadro	Avogadro	NNP
cord-293304-kakxmc14	297	38	:	:	:
cord-293304-kakxmc14	298	1	An	an	DT
cord-293304-kakxmc14	298	2	Open	open	JJ
cord-293304-kakxmc14	298	3	-	-	HYPH
cord-293304-kakxmc14	298	4	Source	source	NN
cord-293304-kakxmc14	298	5	Molecular	Molecular	NNP
cord-293304-kakxmc14	298	6	Builder	Builder	NNP
cord-293304-kakxmc14	298	7	and	and	CC
cord-293304-kakxmc14	298	8	Visualization	Visualization	NNP
cord-293304-kakxmc14	298	9	Tool	Tool	NNP
cord-293304-kakxmc14	298	10	.	.	.
cord-293304-kakxmc14	299	1	Version	version	NN
cord-293304-kakxmc14	299	2	1.XX	1.xx	CD
cord-293304-kakxmc14	299	3	;	;	:
cord-293304-kakxmc14	299	4	Avogadro	Avogadro	NNP
cord-293304-kakxmc14	299	5	Chemistry	Chemistry	NNP
cord-293304-kakxmc14	300	1	The	the	DT
cord-293304-kakxmc14	301	1	Protein	Protein	NNP
cord-293304-kakxmc14	301	2	Data	Data	NNP
cord-293304-kakxmc14	301	3	Bank	Bank	NNP
cord-293304-kakxmc14	301	4	An	An	NNP
cord-293304-kakxmc14	301	5	Environment	Environment	NNP
cord-293304-kakxmc14	301	6	for	for	IN
cord-293304-kakxmc14	301	7	Comparative	Comparative	NNP
cord-293304-kakxmc14	301	8	Protein	Protein	NNP
cord-293304-kakxmc14	301	9	Modeling	Modeling	NNP
cord-293304-kakxmc14	301	10	.	.	.
cord-293304-kakxmc14	302	1	Electrophoresis	Electrophoresis	NNP
cord-293304-kakxmc14	302	2	Software	Software	NNP
cord-293304-kakxmc14	302	3	News	News	NNP
cord-293304-kakxmc14	302	4	and	and	CC
cord-293304-kakxmc14	302	5	Updates	Updates	NNPS
cord-293304-kakxmc14	302	6	AutoDock4	AutoDock4	NNP
cord-293304-kakxmc14	302	7	and	and	CC
cord-293304-kakxmc14	302	8	AutoDockTools4	autodocktools4	NN
cord-293304-kakxmc14	302	9	:	:	:
cord-293304-kakxmc14	303	1	Automated	automate	VBN
cord-293304-kakxmc14	303	2	Docking	docking	NN
cord-293304-kakxmc14	303	3	with	with	IN
cord-293304-kakxmc14	303	4	Selective	selective	JJ
cord-293304-kakxmc14	303	5	Receptor	receptor	NN
cord-293304-kakxmc14	303	6	Flexibility	flexibility	NN
cord-293304-kakxmc14	304	1	A	a	DT
cord-293304-kakxmc14	304	2	New	New	NNP
cord-293304-kakxmc14	304	3	Software	Software	NNP
cord-293304-kakxmc14	304	4	for	for	IN
cord-293304-kakxmc14	304	5	the	the	DT
cord-293304-kakxmc14	304	6	Development	Development	NNP
cord-293304-kakxmc14	304	7	,	,	,
cord-293304-kakxmc14	304	8	Analysis	Analysis	NNP
cord-293304-kakxmc14	304	9	,	,	,
cord-293304-kakxmc14	304	10	and	and	CC
cord-293304-kakxmc14	304	11	Validation	Validation	NNP
cord-293304-kakxmc14	304	12	of	of	IN
cord-293304-kakxmc14	304	13	QSAR	QSAR	NNP
cord-293304-kakxmc14	304	14	MLR	MLR	NNP
cord-293304-kakxmc14	304	15	Models	model	NNS
cord-293304-kakxmc14	305	1	Insubria	Insubria	NNP
cord-293304-kakxmc14	305	2	Datasets	Datasets	NNP
cord-293304-kakxmc14	305	3	and	and	CC
cord-293304-kakxmc14	305	4	New	New	NNP
cord-293304-kakxmc14	305	5	QSAR	QSAR	NNP
cord-293304-kakxmc14	305	6	/	/	SYM
cord-293304-kakxmc14	305	7	QSPR	QSPR	NNP
cord-293304-kakxmc14	305	8	Models	Models	NNPS
cord-293304-kakxmc14	305	9	for	for	IN
cord-293304-kakxmc14	305	10	Environmental	environmental	JJ
cord-293304-kakxmc14	305	11	Pollutants	Pollutants	NNPS
cord-293304-kakxmc14	305	12	in	in	IN
cord-293304-kakxmc14	305	13	QSARINS	QSARINS	NNP
cord-293304-kakxmc14	305	14	PaDEL	PaDEL	NNP
cord-293304-kakxmc14	305	15	-	-	HYPH
cord-293304-kakxmc14	305	16	Descriptor	Descriptor	NNP
cord-293304-kakxmc14	305	17	:	:	:
cord-293304-kakxmc14	305	18	An	an	DT
cord-293304-kakxmc14	305	19	Open	open	JJ
cord-293304-kakxmc14	305	20	Source	source	NN
cord-293304-kakxmc14	305	21	Software	software	NN
cord-293304-kakxmc14	305	22	to	to	TO
cord-293304-kakxmc14	305	23	Calculate	calculate	VB
cord-293304-kakxmc14	305	24	Molecular	molecular	JJ
cord-293304-kakxmc14	305	25	Descriptors	descriptor	NNS
cord-293304-kakxmc14	305	26	and	and	CC
cord-293304-kakxmc14	305	27	Fingerprints	Fingerprints	NNP
cord-293304-kakxmc14	305	28	Comparative	Comparative	NNP
cord-293304-kakxmc14	305	29	QSAR	QSAR	NNP
cord-293304-kakxmc14	305	30	Model	Model	NNP
cord-293304-kakxmc14	305	31	Generation	Generation	NNP
cord-293304-kakxmc14	306	1	Using	use	VBG
cord-293304-kakxmc14	306	2	Pyrazole	Pyrazole	NNP
cord-293304-kakxmc14	306	3	Derivatives	Derivatives	NNP
cord-293304-kakxmc14	306	4	for	for	IN
cord-293304-kakxmc14	306	5	Screening	screen	VBG
cord-293304-kakxmc14	306	6	Janus	Janus	NNP
cord-293304-kakxmc14	307	1	Kinase-1	Kinase-1	NNP
cord-293304-kakxmc14	308	1	Inhibitors	Inhibitors	NNP
cord-293304-kakxmc14	308	2	Quantitative	Quantitative	NNP
cord-293304-kakxmc14	308	3	Structure	Structure	NNP
cord-293304-kakxmc14	308	4	Activity	Activity	NNP
cord-293304-kakxmc14	308	5	Relationship	Relationship	NNP
cord-293304-kakxmc14	308	6	Study	Study	NNP
cord-293304-kakxmc14	308	7	of	of	IN
cord-293304-kakxmc14	308	8	Anticonvulsant	Anticonvulsant	NNP
cord-293304-kakxmc14	308	9	Activity	Activity	NNP
cord-293304-kakxmc14	308	10	of	of	IN
cord-293304-kakxmc14	308	11	α	α	NN
cord-293304-kakxmc14	308	12	_	_	NN
cord-293304-kakxmc14	308	13	Substituted	Substituted	NNP
cord-293304-kakxmc14	308	14	Acetamido	Acetamido	NNP
cord-293304-kakxmc14	308	15	-	-	HYPH
cord-293304-kakxmc14	308	16	N	N	NNP
cord-293304-kakxmc14	308	17	-	-	HYPH
cord-293304-kakxmc14	308	18	Benzylacetamide	Benzylacetamide	NNP
cord-293304-kakxmc14	308	19	Derivatives	Derivatives	NNP
cord-293304-kakxmc14	308	20	Scalable	Scalable	NNP
cord-293304-kakxmc14	308	21	Molecular	Molecular	NNP
cord-293304-kakxmc14	308	22	Dynamics	Dynamics	NNPS
cord-293304-kakxmc14	308	23	on	on	IN
cord-293304-kakxmc14	308	24	CPU	cpu	NN
cord-293304-kakxmc14	308	25	and	and	CC
cord-293304-kakxmc14	308	26	GPU	GPU	NNP
cord-293304-kakxmc14	308	27	Architectures	architecture	NNS
cord-293304-kakxmc14	308	28	with	with	IN
cord-293304-kakxmc14	308	29	NAMD	NAMD	NNP
cord-293304-kakxmc14	308	30	Scalable	Scalable	NNP
cord-293304-kakxmc14	308	31	Molecular	Molecular	NNP
cord-293304-kakxmc14	308	32	Dynamics	Dynamics	NNPS
cord-293304-kakxmc14	308	33	on	on	IN
cord-293304-kakxmc14	308	34	CPU	cpu	NN
cord-293304-kakxmc14	308	35	and	and	CC
cord-293304-kakxmc14	308	36	GPU	GPU	NNP
cord-293304-kakxmc14	308	37	Architectures	architecture	NNS
cord-293304-kakxmc14	308	38	with	with	IN
cord-293304-kakxmc14	308	39	NAMD	NAMD	NNP
cord-293304-kakxmc14	308	40	Ligand	Ligand	NNP
cord-293304-kakxmc14	308	41	Reader	Reader	NNP
cord-293304-kakxmc14	308	42	&	&	CC
cord-293304-kakxmc14	308	43	Modeler	Modeler	NNP
cord-293304-kakxmc14	308	44	for	for	IN
cord-293304-kakxmc14	308	45	CHARMM	CHARMM	NNP
cord-293304-kakxmc14	308	46	Force	Force	NNP
cord-293304-kakxmc14	308	47	Field	Field	NNP
cord-293304-kakxmc14	308	48	Generation	Generation	NNP
cord-293304-kakxmc14	308	49	of	of	IN
cord-293304-kakxmc14	308	50	Small	small	JJ
cord-293304-kakxmc14	308	51	Molecules	molecule	NNS
cord-293304-kakxmc14	308	52	VMD	VMD	NNP
cord-293304-kakxmc14	308	53	:	:	:
cord-293304-kakxmc14	308	54	Visual	Visual	NNP
cord-293304-kakxmc14	308	55	Molecular	Molecular	NNP
cord-293304-kakxmc14	308	56	Dynamics	Dynamics	NNPS
cord-293304-kakxmc14	308	57	Research	Research	NNP
cord-293304-kakxmc14	308	58	Paper	Paper	NNP
cord-293304-kakxmc14	308	59	State	State	NNP
cord-293304-kakxmc14	308	60	-	-	HYPH
cord-293304-kakxmc14	308	61	of	of	IN
cord-293304-kakxmc14	308	62	-	-	HYPH
cord-293304-kakxmc14	308	63	the	the	DT
cord-293304-kakxmc14	308	64	-	-	HYPH
cord-293304-kakxmc14	308	65	Art	art	NN
cord-293304-kakxmc14	308	66	Tools	tool	NNS
cord-293304-kakxmc14	308	67	Unveil	unveil	VBP
cord-293304-kakxmc14	308	68	Potent	potent	JJ
cord-293304-kakxmc14	308	69	Drug	drug	NN
cord-293304-kakxmc14	308	70	Targets	target	NNS
cord-293304-kakxmc14	308	71	amongst	amongst	IN
cord-293304-kakxmc14	308	72	Clinically	clinically	RB
cord-293304-kakxmc14	308	73	Approved	approve	VBN
cord-293304-kakxmc14	308	74	Drugs	drug	NNS
cord-293304-kakxmc14	308	75	to	to	IN
cord-293304-kakxmc14	308	76	Inhibit	Inhibit	NNP
cord-293304-kakxmc14	308	77	Helicase	Helicase	NNP
cord-293304-kakxmc14	308	78	in	in	IN
cord-293304-kakxmc14	308	79	SARS	SARS	NNP
cord-293304-kakxmc14	308	80	-	-	HYPH
cord-293304-kakxmc14	308	81	CoV-2	CoV-2	NNP
cord-293304-kakxmc14	309	1	Physicochemical	Physicochemical	NNP
cord-293304-kakxmc14	309	2	Characterization	Characterization	NNP
cord-293304-kakxmc14	309	3	and	and	CC
cord-293304-kakxmc14	309	4	Functional	Functional	NNP
cord-293304-kakxmc14	309	5	Analysis	Analysis	NNP
cord-293304-kakxmc14	309	6	of	of	IN
cord-293304-kakxmc14	309	7	Some	some	DT
cord-293304-kakxmc14	309	8	Snake	snake	NN
cord-293304-kakxmc14	309	9	Venom	venom	NN
cord-293304-kakxmc14	309	10	Toxin	toxin	NN
cord-293304-kakxmc14	309	11	Proteins	protein	NNS
cord-293304-kakxmc14	309	12	and	and	CC
cord-293304-kakxmc14	309	13	Related	relate	VBN
cord-293304-kakxmc14	309	14	Non	Non	NNP
cord-293304-kakxmc14	309	15	-	-	JJ
cord-293304-kakxmc14	309	16	Toxin	toxin	JJ
cord-293304-kakxmc14	309	17	Proteins	protein	NNS
cord-293304-kakxmc14	309	18	of	of	IN
cord-293304-kakxmc14	309	19	Other	Other	NNP
cord-293304-kakxmc14	309	20	Chordates	Chordates	NNP
cord-293304-kakxmc14	309	21	Abstract	Abstract	NNP
cord-293304-kakxmc14	309	22	:	:	:
cord-293304-kakxmc14	310	1	Background	background	NN
cord-293304-kakxmc14	310	2	:	:	:
cord-293304-kakxmc14	311	1	Bioinformation	Bioinformation	NNP
cord-293304-kakxmc14	311	2	Genetic	Genetic	NNP
cord-293304-kakxmc14	311	3	Involvement	Involvement	NNP
cord-293304-kakxmc14	311	4	of	of	IN
cord-293304-kakxmc14	311	5	Interleukin	Interleukin	NNP
cord-293304-kakxmc14	311	6	4	4	CD
cord-293304-kakxmc14	311	7	for	for	IN
cord-293304-kakxmc14	311	8	Asthma	Asthma	NNP
cord-293304-kakxmc14	311	9	and	and	CC
cord-293304-kakxmc14	311	10	Identification	Identification	NNP
cord-293304-kakxmc14	311	11	of	of	IN
cord-293304-kakxmc14	311	12	Potential	potential	JJ
cord-293304-kakxmc14	311	13	Phytochemical	Phytochemical	NNP
cord-293304-kakxmc14	311	14	Scaffold	Scaffold	NNP
cord-293304-kakxmc14	311	15	Through	through	IN
cord-293304-kakxmc14	311	16	Molecular	Molecular	NNP
cord-293304-kakxmc14	311	17	Docking	Docking	NNP
cord-293304-kakxmc14	311	18	Studies	Studies	NNPS
cord-293304-kakxmc14	311	19	Understanding	understand	VBG
cord-293304-kakxmc14	311	20	the	the	DT
cord-293304-kakxmc14	311	21	Relationship	relationship	NN
cord-293304-kakxmc14	311	22	between	between	IN
cord-293304-kakxmc14	311	23	the	the	DT
cord-293304-kakxmc14	311	24	Primary	Primary	NNP
cord-293304-kakxmc14	311	25	Structure	Structure	NNP
cord-293304-kakxmc14	311	26	of	of	IN
cord-293304-kakxmc14	311	27	Proteins	Proteins	NNPS
cord-293304-kakxmc14	311	28	and	and	CC
cord-293304-kakxmc14	311	29	Its	-PRON-	PRP$
cord-293304-kakxmc14	311	30	Propensity	Propensity	NNP
cord-293304-kakxmc14	311	31	to	to	TO
cord-293304-kakxmc14	311	32	Be	be	VB
cord-293304-kakxmc14	311	33	Soluble	soluble	JJ
cord-293304-kakxmc14	311	34	on	on	IN
cord-293304-kakxmc14	311	35	Overexpression	Overexpression	NNP
cord-293304-kakxmc14	311	36	in	in	IN
cord-293304-kakxmc14	311	37	Escherichia	Escherichia	NNP
cord-293304-kakxmc14	311	38	Coli	Coli	NNP
cord-293304-kakxmc14	311	39	Structure	Structure	NNP
cord-293304-kakxmc14	311	40	of	of	IN
cord-293304-kakxmc14	311	41	Mpro	Mpro	NNP
cord-293304-kakxmc14	311	42	from	from	IN
cord-293304-kakxmc14	311	43	COVID-19	COVID-19	NNP
cord-293304-kakxmc14	311	44	Virus	Virus	NNP
cord-293304-kakxmc14	311	45	and	and	CC
cord-293304-kakxmc14	311	46	Discovery	Discovery	NNP
cord-293304-kakxmc14	311	47	of	of	IN
cord-293304-kakxmc14	311	48	Its	-PRON-	PRP$
cord-293304-kakxmc14	311	49	Inhibitors	Inhibitors	NNP
cord-293304-kakxmc14	311	50	Structure	Structure	NNP
cord-293304-kakxmc14	312	1	-Activity	-Activity	NNP
cord-293304-kakxmc14	312	2	Relationship	Relationship	NNP
cord-293304-kakxmc14	312	3	and	and	CC
cord-293304-kakxmc14	312	4	Comparative	Comparative	NNP
cord-293304-kakxmc14	312	5	Docking	Docking	NNP
cord-293304-kakxmc14	312	6	Studies	Studies	NNPS
cord-293304-kakxmc14	312	7	for	for	IN
cord-293304-kakxmc14	312	8	Cycloguanil	Cycloguanil	NNP
cord-293304-kakxmc14	312	9	Analogs	Analogs	NNP
cord-293304-kakxmc14	312	10	as	as	IN
cord-293304-kakxmc14	312	11	PfDHFR	PfDHFR	NNP
cord-293304-kakxmc14	312	12	-	-	HYPH
cord-293304-kakxmc14	312	13	TS	TS	NNP
cord-293304-kakxmc14	312	14	Inhibitors	Inhibitors	NNP
cord-293304-kakxmc14	312	15	Chalcone	Chalcone	NNP
cord-293304-kakxmc14	312	16	Analogue	Analogue	NNP
cord-293304-kakxmc14	312	17	as	as	IN
cord-293304-kakxmc14	312	18	Potent	Potent	NNP
cord-293304-kakxmc14	312	19	Anti	anti	JJ
cord-293304-kakxmc14	312	20	-	-	JJ
cord-293304-kakxmc14	312	21	Malarial	malarial	JJ
cord-293304-kakxmc14	312	22	Compounds	compound	NNS
cord-293304-kakxmc14	312	23	against	against	IN
cord-293304-kakxmc14	312	24	Plasmodium	Plasmodium	NNP
cord-293304-kakxmc14	312	25	Falciparum	Falciparum	NNP
cord-293304-kakxmc14	312	26	:	:	:
cord-293304-kakxmc14	312	27	Synthesis	Synthesis	NNP
cord-293304-kakxmc14	312	28	,	,	,
cord-293304-kakxmc14	312	29	Biological	Biological	NNP
cord-293304-kakxmc14	312	30	Evaluation	Evaluation	NNP
cord-293304-kakxmc14	312	31	,	,	,
cord-293304-kakxmc14	312	32	and	and	CC
cord-293304-kakxmc14	312	33	Docking	Docking	NNP
cord-293304-kakxmc14	312	34	Simulation	Simulation	NNP
cord-293304-kakxmc14	312	35	Study	Study	NNP
cord-293304-kakxmc14	312	36	.	.	.
cord-293304-kakxmc14	313	1	Asian	asian	JJ
cord-293304-kakxmc14	313	2	Pac	Pac	NNP
cord-293304-kakxmc14	313	3	Pi	Pi	NNP
cord-293304-kakxmc14	313	4	-	-	HYPH
cord-293304-kakxmc14	313	5	Interactions	Interactions	NNPS
cord-293304-kakxmc14	313	6	in	in	IN
cord-293304-kakxmc14	313	7	Proteins	Proteins	NNP
cord-293304-kakxmc14	313	8	PH	PH	NNP
cord-293304-kakxmc14	313	9	-	-	HYPH
cord-293304-kakxmc14	313	10	Dependent	Dependent	NNP
cord-293304-kakxmc14	313	11	Entry	Entry	NNP
cord-293304-kakxmc14	313	12	of	of	IN
cord-293304-kakxmc14	313	13	Severe	severe	JJ
cord-293304-kakxmc14	313	14	Acute	acute	JJ
cord-293304-kakxmc14	313	15	Respiratory	Respiratory	NNP
cord-293304-kakxmc14	313	16	Syndrome	Syndrome	NNP
cord-293304-kakxmc14	313	17	Coronavirus	Coronavirus	NNP
cord-293304-kakxmc14	313	18	Is	be	VBZ
cord-293304-kakxmc14	313	19	Mediated	mediate	VBN
cord-293304-kakxmc14	313	20	by	by	IN
cord-293304-kakxmc14	313	21	the	the	DT
cord-293304-kakxmc14	313	22	Spike	Spike	NNP
cord-293304-kakxmc14	313	23	Glycoprotein	Glycoprotein	NNP
cord-293304-kakxmc14	313	24	and	and	CC
cord-293304-kakxmc14	313	25	Enhanced	enhance	VBN
cord-293304-kakxmc14	313	26	by	by	IN
cord-293304-kakxmc14	313	27	Dendritic	Dendritic	NNP
cord-293304-kakxmc14	313	28	Cell	Cell	NNP
cord-293304-kakxmc14	313	29	Transfer	Transfer	NNP
cord-293304-kakxmc14	313	30	through	through	IN
cord-293304-kakxmc14	313	31	DC	DC	NNP
cord-293304-kakxmc14	313	32	-	-	HYPH
cord-293304-kakxmc14	313	33	SIGN	SIGN	NNP
cord-293304-kakxmc14	313	34	Primaquine	Primaquine	NNP
cord-293304-kakxmc14	313	35	or	or	CC
cord-293304-kakxmc14	313	36	Other	Other	NNP
cord-293304-kakxmc14	313	37	8-Aminoquinolines	8-aminoquinolines	CD
cord-293304-kakxmc14	313	38	for	for	IN
cord-293304-kakxmc14	313	39	Reducing	reduce	VBG
cord-293304-kakxmc14	313	40	Plasmodium	Plasmodium	NNP
cord-293304-kakxmc14	313	41	Falciparum	Falciparum	NNP
cord-293304-kakxmc14	313	42	Transmission	Transmission	NNP
cord-293304-kakxmc14	313	43	Primaquine	Primaquine	NNP
cord-293304-kakxmc14	313	44	Therapy	Therapy	NNP
cord-293304-kakxmc14	313	45	for	for	IN
cord-293304-kakxmc14	313	46	Malaria	Malaria	NNP
cord-293304-kakxmc14	313	47	Analysis	Analysis	NNP
cord-293304-kakxmc14	313	48	for	for	IN
cord-293304-kakxmc14	313	49	Antioxidant	antioxidant	NN
cord-293304-kakxmc14	313	50	Activity	Activity	NNP
cord-293304-kakxmc14	313	51	of	of	IN
cord-293304-kakxmc14	313	52	Dipicolinic	Dipicolinic	NNP
cord-293304-kakxmc14	313	53	Acid	Acid	NNP
cord-293304-kakxmc14	313	54	Derivatives	Derivatives	NNPS
cord-293304-kakxmc14	313	55	QSAR	QSAR	NNP
cord-293304-kakxmc14	313	56	Study	Study	NNP
cord-293304-kakxmc14	313	57	of	of	IN
cord-293304-kakxmc14	313	58	Anti	Anti	NNP
cord-293304-kakxmc14	313	59	-	-	JJ
cord-293304-kakxmc14	313	60	Human	human	JJ
cord-293304-kakxmc14	313	61	African	African	NNP
cord-293304-kakxmc14	313	62	Trypanosomiasis	Trypanosomiasis	NNP
cord-293304-kakxmc14	313	63	Activity	Activity	NNP
cord-293304-kakxmc14	313	64	for	for	IN
cord-293304-kakxmc14	313	65	2-Phenylimidazopyridines	2-phenylimidazopyridines	CD
cord-293304-kakxmc14	313	66	Derivatives	derivative	NNS
cord-293304-kakxmc14	314	1	Using	use	VBG
cord-293304-kakxmc14	314	2	DFT	DFT	NNP
cord-293304-kakxmc14	314	3	and	and	CC
cord-293304-kakxmc14	314	4	Lipinski	Lipinski	NNP
cord-293304-kakxmc14	314	5	's	's	POS
cord-293304-kakxmc14	314	6	Descriptors	descriptor	NNS
cord-293304-kakxmc14	314	7	.	.	.
cord-293304-kakxmc14	315	1	Heliyon	Heliyon	NNP
cord-293304-kakxmc14	315	2	QSAR	QSAR	NNP
cord-293304-kakxmc14	315	3	with	with	IN
cord-293304-kakxmc14	315	4	Electro	Electro	NNP
cord-293304-kakxmc14	315	5	Topological	Topological	NNP
cord-293304-kakxmc14	315	6	State	State	NNP
cord-293304-kakxmc14	315	7	Atom	Atom	NNP
cord-293304-kakxmc14	315	8	Index	Index	NNP
cord-293304-kakxmc14	315	9	:	:	:
cord-293304-kakxmc14	316	1	Antialirenergic	Antialirenergic	NNP
cord-293304-kakxmc14	316	2	Activi	Activi	NNP
cord-293304-kakxmc14	316	3	Ty	Ty	NNP
cord-293304-kakxmc14	316	4	of	of	IN
cord-293304-kakxmc14	316	5	N	N	NNP
cord-293304-kakxmc14	316	6	,	,	,
cord-293304-kakxmc14	316	7	N	n	CD
cord-293304-kakxmc14	316	8	-	-	HYPH
cord-293304-kakxmc14	316	9	Dimethyl-2-Bromo-2-Phenylethylamines	Dimethyl-2-Bromo-2-Phenylethylamines	NNPS
cord-293304-kakxmc14	317	1	The	the	DT
cord-293304-kakxmc14	317	2	Molecular	Molecular	NNP
cord-293304-kakxmc14	317	3	Connectivity	Connectivity	NNP
cord-293304-kakxmc14	317	4	Chi	Chi	NNP
cord-293304-kakxmc14	317	5	Indexes	Indexes	NNP
cord-293304-kakxmc14	317	6	and	and	CC
cord-293304-kakxmc14	317	7	Kappa	Kappa	NNP
cord-293304-kakxmc14	317	8	Shape	Shape	NNP
cord-293304-kakxmc14	317	9	Indexes	Indexes	NNP
cord-293304-kakxmc14	317	10	in	in	IN
cord-293304-kakxmc14	317	11	Structure	Structure	NNP
cord-293304-kakxmc14	317	12	-	-	HYPH
cord-293304-kakxmc14	317	13	Property	Property	NNP
cord-293304-kakxmc14	317	14	Modeling	Modeling	NNP
cord-293304-kakxmc14	317	15	.	.	.
cord-293304-kakxmc14	318	1	Reviews	review	NNS
cord-293304-kakxmc14	318	2	in	in	IN
cord-293304-kakxmc14	318	3	Computational	Computational	NNP
cord-293304-kakxmc14	318	4	Chemistry	Chemistry	NNP
cord-293304-kakxmc14	318	5	)	)	-RRB-
cord-293304-kakxmc14	319	1	Yap	Yap	NNP
cord-293304-kakxmc14	319	2	,	,	,
cord-293304-kakxmc14	319	3	C.	C.	NNP
cord-293304-kakxmc14	319	4	W.	W.	NNP
cord-293304-kakxmc14	319	5	PaDEL	PaDEL	NNP
cord-293304-kakxmc14	319	6	-	-	HYPH
cord-293304-kakxmc14	319	7	Descriptor	Descriptor	NNP
cord-293304-kakxmc14	319	8	:	:	:
cord-293304-kakxmc14	319	9	An	an	DT
cord-293304-kakxmc14	319	10	open	open	JJ
cord-293304-kakxmc14	319	11	source	source	NN
cord-293304-kakxmc14	319	12	software	software	NN
cord-293304-kakxmc14	319	13	to	to	TO
cord-293304-kakxmc14	319	14	calculate	calculate	VB
cord-293304-kakxmc14	319	15	molecular	molecular	JJ
cord-293304-kakxmc14	319	16	descriptors	descriptor	NNS
cord-293304-kakxmc14	319	17	and	and	CC
cord-293304-kakxmc14	319	18	fingerprints	fingerprint	NNS
cord-293304-kakxmc14	319	19	Investigation	Investigation	NNP
cord-293304-kakxmc14	319	20	of	of	IN
cord-293304-kakxmc14	319	21	5,6-Dihydro-2-Pyrones	5,6-dihydro-2-pyrones	CD
cord-293304-kakxmc14	319	22	Derivatives	Derivatives	NNPS
cord-293304-kakxmc14	319	23	as	as	IN
cord-293304-kakxmc14	319	24	Potent	Potent	NNP
cord-293304-kakxmc14	319	25	Anti	Anti	NNP
cord-293304-kakxmc14	319	26	-	-	JJ
cord-293304-kakxmc14	319	27	HIV	HIV	NNP
cord-293304-kakxmc14	319	28	Agents	Agents	NNPS
cord-293304-kakxmc14	319	29	Inhibitors	Inhibitors	NNP
cord-293304-kakxmc14	319	30	Quantitative	Quantitative	NNP
cord-293304-kakxmc14	319	31	Regression	Regression	NNP
cord-293304-kakxmc14	319	32	Models	Models	NNPS
cord-293304-kakxmc14	319	33	for	for	IN
cord-293304-kakxmc14	319	34	the	the	DT
cord-293304-kakxmc14	319	35	Prediction	Prediction	NNP
cord-293304-kakxmc14	319	36	of	of	IN
cord-293304-kakxmc14	319	37	Chemical	Chemical	NNP
cord-293304-kakxmc14	319	38	Properties	Properties	NNPS
cord-293304-kakxmc14	319	39	by	by	IN
cord-293304-kakxmc14	319	40	an	an	DT
cord-293304-kakxmc14	319	41	Efficient	Efficient	NNP
cord-293304-kakxmc14	319	42	Workflow	Workflow	NNP
cord-293304-kakxmc14	319	43	Synthesis	Synthesis	NNP
cord-293304-kakxmc14	319	44	and	and	CC
cord-293304-kakxmc14	319	45	Blood	blood	NN
cord-293304-kakxmc14	319	46	-	-	HYPH
cord-293304-kakxmc14	319	47	Schizontocidal	Schizontocidal	NNP
cord-293304-kakxmc14	319	48	Antimalarial	Antimalarial	NNP
cord-293304-kakxmc14	319	49	Activities	Activities	NNPS
cord-293304-kakxmc14	319	50	of	of	IN
cord-293304-kakxmc14	319	51	2-Substituted/2	2-substituted/2	CD
cord-293304-kakxmc14	319	52	,	,	,
cord-293304-kakxmc14	319	53	5-Disubstituted-8-Quinolinamines	5-disubstituted-8-quinolinamines	CD
cord-293304-kakxmc14	319	54	and	and	CC
cord-293304-kakxmc14	319	55	Some	some	DT
cord-293304-kakxmc14	319	56	of	of	IN
cord-293304-kakxmc14	319	57	Their	-PRON-	PRP$
cord-293304-kakxmc14	319	58	Amino	amino	NN
cord-293304-kakxmc14	319	59	Acid	Acid	NNP
cord-293304-kakxmc14	319	60	Conjugates	Conjugates	NNP
cord-293304-kakxmc14	319	61	Discovery	Discovery	NNP
cord-293304-kakxmc14	319	62	of	of	IN
cord-293304-kakxmc14	319	63	a	a	DT
cord-293304-kakxmc14	319	64	Bulky	bulky	JJ
cord-293304-kakxmc14	319	65	2-Tert	2-tert	CD
cord-293304-kakxmc14	320	1	-Butyl	-Butyl	:
cord-293304-kakxmc14	320	2	Group	Group	NNP
cord-293304-kakxmc14	320	3	Containing	Containing	NNP
cord-293304-kakxmc14	320	4	Primaquine	Primaquine	NNP
cord-293304-kakxmc14	320	5	Analogue	Analogue	NNP
cord-293304-kakxmc14	321	1	That	that	DT
cord-293304-kakxmc14	321	2	Exhibits	exhibit	VBZ
cord-293304-kakxmc14	321	3	Potent	potent	JJ
cord-293304-kakxmc14	321	4	Blood	Blood	NNP
cord-293304-kakxmc14	321	5	-	-	HYPH
cord-293304-kakxmc14	321	6	Schizontocidal	Schizontocidal	NNP
cord-293304-kakxmc14	321	7	Antimalarial	Antimalarial	NNP
cord-293304-kakxmc14	321	8	Activities	Activities	NNPS
cord-293304-kakxmc14	321	9	and	and	CC
cord-293304-kakxmc14	321	10	Complete	complete	JJ
cord-293304-kakxmc14	321	11	Elimination	elimination	NN
cord-293304-kakxmc14	321	12	of	of	IN
cord-293304-kakxmc14	321	13	Methemoglobin	Methemoglobin	NNP
cord-293304-kakxmc14	321	14	Toxicity	toxicity	NN
cord-293304-kakxmc14	321	15	Blood	blood	NN
cord-293304-kakxmc14	321	16	Stage	stage	NN
cord-293304-kakxmc14	321	17	Antimalarial	Antimalarial	NNP
cord-293304-kakxmc14	321	18	Efficacy	Efficacy	NNP
cord-293304-kakxmc14	321	19	of	of	IN
cord-293304-kakxmc14	321	20	Primaquine	Primaquine	NNP
cord-293304-kakxmc14	321	21	in	in	IN
cord-293304-kakxmc14	321	22	Plasmodium	Plasmodium	NNP
cord-293304-kakxmc14	321	23	Vivax	Vivax	NNP
cord-293304-kakxmc14	321	24	Malaria	Malaria	NNP
cord-293304-kakxmc14	321	25	Insights	Insights	NNPS
cord-293304-kakxmc14	321	26	into	into	IN
cord-293304-kakxmc14	321	27	Thiol	Thiol	NNP
cord-293304-kakxmc14	321	28	-	-	HYPH
cord-293304-kakxmc14	321	29	Aromatic	Aromatic	NNP
cord-293304-kakxmc14	321	30	Interactions	Interactions	NNPS
cord-293304-kakxmc14	321	31	:	:	:
cord-293304-kakxmc14	322	1	A	a	DT
cord-293304-kakxmc14	322	2	Stereoelectronic	Stereoelectronic	NNP
cord-293304-kakxmc14	322	3	Basis	Basis	NNP
cord-293304-kakxmc14	322	4	for	for	IN
cord-293304-kakxmc14	322	5	S	S	NNP
cord-293304-kakxmc14	322	6	-H	-h	ADD
cord-293304-kakxmc14	323	1	/	/	NFP
cord-293304-kakxmc14	324	1	π	π	LS
cord-293304-kakxmc14	325	1	Interactions	Interactions	NNP
cord-293304-kakxmc14	325	2	Docking	Docking	NNP
cord-293304-kakxmc14	325	3	Studies	Studies	NNPS
cord-293304-kakxmc14	325	4	and	and	CC
cord-293304-kakxmc14	325	5	Molecular	Molecular	NNP
cord-293304-kakxmc14	325	6	Dynamics	Dynamics	NNPS
cord-293304-kakxmc14	325	7	Simulations	Simulations	NNPS
cord-293304-kakxmc14	325	8	of	of	IN
cord-293304-kakxmc14	325	9	the	the	DT
cord-293304-kakxmc14	325	10	Binding	Binding	NNP
cord-293304-kakxmc14	325	11	Characteristics	Characteristics	NNP
cord-293304-kakxmc14	325	12	of	of	IN
cord-293304-kakxmc14	325	13	Waldiomycin	Waldiomycin	NNP
cord-293304-kakxmc14	325	14	and	and	CC
cord-293304-kakxmc14	325	15	Its	-PRON-	PRP$
cord-293304-kakxmc14	325	16	Methyl	Methyl	NNP
cord-293304-kakxmc14	325	17	Ester	Ester	NNP
cord-293304-kakxmc14	325	18	Analog	Analog	NNP
cord-293304-kakxmc14	325	19	to	to	IN
cord-293304-kakxmc14	325	20	Staphylococcus	Staphylococcus	NNP
cord-293304-kakxmc14	325	21	Aureus	Aureus	NNP
cord-293304-kakxmc14	325	22	Histidine	Histidine	NNP
cord-293304-kakxmc14	325	23	Kinase	Kinase	NNP
cord-293304-kakxmc14	325	24	Understanding	understand	VBG
cord-293304-kakxmc14	325	25	the	the	DT
cord-293304-kakxmc14	325	26	Structural	Structural	NNP
cord-293304-kakxmc14	325	27	Features	Features	NNPS
cord-293304-kakxmc14	325	28	of	of	IN
cord-293304-kakxmc14	325	29	JAK2	JAK2	NNP
cord-293304-kakxmc14	325	30	Inhibitors	Inhibitors	NNP
cord-293304-kakxmc14	325	31	:	:	:
cord-293304-kakxmc14	325	32	A	a	DT
cord-293304-kakxmc14	325	33	Combined	combined	JJ
cord-293304-kakxmc14	325	34	3D	3d	NN
cord-293304-kakxmc14	325	35	-	-	HYPH
cord-293304-kakxmc14	325	36	QSAR	QSAR	NNP
cord-293304-kakxmc14	325	37	,	,	,
cord-293304-kakxmc14	325	38	DFT	DFT	NNP
cord-293304-kakxmc14	325	39	and	and	CC
cord-293304-kakxmc14	325	40	Molecular	Molecular	NNP
cord-293304-kakxmc14	325	41	Dynamics	Dynamics	NNPS
cord-293304-kakxmc14	325	42	Study	Study	NNP
cord-293304-kakxmc14	325	43	Molecular	Molecular	NNP
cord-293304-kakxmc14	325	44	Docking	Docking	NNP
cord-293304-kakxmc14	325	45	and	and	CC
cord-293304-kakxmc14	325	46	Molecular	Molecular	NNP
cord-293304-kakxmc14	325	47	Dynamics	Dynamics	NNPS
cord-293304-kakxmc14	326	1	to	to	TO
cord-293304-kakxmc14	326	2	Identify	identify	VB
cord-293304-kakxmc14	326	3	a	a	DT
cord-293304-kakxmc14	326	4	Novel	Novel	NNP
cord-293304-kakxmc14	326	5	Human	Human	NNP
cord-293304-kakxmc14	326	6	Immunodeficiency	Immunodeficiency	NNP
cord-293304-kakxmc14	326	7	Virus	Virus	NNP
cord-293304-kakxmc14	326	8	Inhibitor	Inhibitor	NNP
cord-293304-kakxmc14	326	9	from	from	IN
cord-293304-kakxmc14	326	10	Alkaloids	alkaloid	NNS
cord-293304-kakxmc14	326	11	of	of	IN
cord-293304-kakxmc14	326	12	Toddalia	Toddalia	NNP
cord-293304-kakxmc14	326	13	Asiatica	Asiatica	NNP
cord-293304-kakxmc14	326	14	Molecular	Molecular	NNP
cord-293304-kakxmc14	326	15	Docking	Docking	NNP
cord-293304-kakxmc14	326	16	and	and	CC
cord-293304-kakxmc14	326	17	Molecular	Molecular	NNP
cord-293304-kakxmc14	326	18	Dynamics	Dynamics	NNPS
cord-293304-kakxmc14	326	19	Simulation	Simulation	NNP
cord-293304-kakxmc14	326	20	Studies	Studies	NNPS
cord-293304-kakxmc14	326	21	to	to	TO
cord-293304-kakxmc14	326	22	Identify	identify	VB
cord-293304-kakxmc14	326	23	Potent	potent	JJ
cord-293304-kakxmc14	326	24	AURKA	AURKA	NNP
cord-293304-kakxmc14	326	25	Inhibitors	Inhibitors	NNP
cord-293304-kakxmc14	326	26	:	:	:
cord-293304-kakxmc14	326	27	Assessing	assess	VBG
cord-293304-kakxmc14	326	28	the	the	DT
cord-293304-kakxmc14	326	29	Performance	Performance	NNP
cord-293304-kakxmc14	326	30	of	of	IN
cord-293304-kakxmc14	326	31	Density	Density	NNP
cord-293304-kakxmc14	326	32	Functional	Functional	NNP
cord-293304-kakxmc14	326	33	Theory	Theory	NNP
cord-293304-kakxmc14	326	34	,	,	,
cord-293304-kakxmc14	326	35	MM	MM	NNP
cord-293304-kakxmc14	326	36	-	-	HYPH
cord-293304-kakxmc14	326	37	GBSA	GBSA	NNP
cord-293304-kakxmc14	326	38	and	and	CC
cord-293304-kakxmc14	326	39	Mass	Mass	NNP
cord-293304-kakxmc14	326	40	Action	Action	NNP
cord-293304-kakxmc14	326	41	Kinetics	Kinetics	NNP
cord-293304-kakxmc14	326	42	Calculations	Calculations	NNPS
cord-293304-kakxmc14	327	1	The	the	DT
cord-293304-kakxmc14	327	2	authors	author	NNS
cord-293304-kakxmc14	327	3	declare	declare	VBP
cord-293304-kakxmc14	327	4	no	no	DT
cord-293304-kakxmc14	327	5	competing	compete	VBG
cord-293304-kakxmc14	327	6	financial	financial	JJ
cord-293304-kakxmc14	327	7	interest	interest	NN
cord-293304-kakxmc14	327	8	.	.	.
cord-293304-kakxmc14	328	1	The	the	DT
cord-293304-kakxmc14	328	2	authors	author	NNS
cord-293304-kakxmc14	328	3	gratefully	gratefully	RB
cord-293304-kakxmc14	328	4	acknowledge	acknowledge	VBP
cord-293304-kakxmc14	328	5	generous	generous	JJ
cord-293304-kakxmc14	328	6	funding	funding	NN
cord-293304-kakxmc14	328	7	from	from	IN
cord-293304-kakxmc14	328	8	Kerala	Kerala	NNP
cord-293304-kakxmc14	328	9	State	State	NNP
cord-293304-kakxmc14	328	10	Council	Council	NNP
cord-293304-kakxmc14	328	11	for	for	IN
cord-293304-kakxmc14	328	12	Science	Science	NNP
cord-293304-kakxmc14	328	13	,	,	,
cord-293304-kakxmc14	328	14	Technology	Technology	NNP
cord-293304-kakxmc14	328	15	and	and	CC
cord-293304-kakxmc14	328	16	Environment	Environment	NNP
cord-293304-kakxmc14	328	17	(	(	-LRB-
cord-293304-kakxmc14	328	18	KSCSTE	KSCSTE	NNP
cord-293304-kakxmc14	328	19	)	)	-RRB-
cord-293304-kakxmc14	328	20	for	for	IN
cord-293304-kakxmc14	328	21	the	the	DT
cord-293304-kakxmc14	328	22	Junior	Junior	NNP
cord-293304-kakxmc14	328	23	Research	Research	NNP
cord-293304-kakxmc14	328	24	Fellowship	Fellowship	NNP
cord-293304-kakxmc14	328	25	(	(	-LRB-
cord-293304-kakxmc14	328	26	No	no	NN
cord-293304-kakxmc14	328	27	.	.	NN
cord-293304-kakxmc14	328	28	414/2020	414/2020	CD
cord-293304-kakxmc14	328	29	/	/	SYM
cord-293304-kakxmc14	328	30	KSCSTE	KSCSTE	NNP
cord-293304-kakxmc14	328	31	)	)	-RRB-
cord-293304-kakxmc14	328	32	.	.	.