Microsoft Word - feldolgozasalatt.doc


Computational predictive programs (expert systems) in 
toxicology  
Emilio Benfenatia, and Giuseppina Gini, b  
 
a Istituto di Ricerche Farmacologiche ‘Mario Negri’, Via Eritrea 62, 20157, Milano, Italy 
b Dipartimento di Elettronica e Informazione, Politecnico di Milano, 20133, Milano, Italy  
 
„...certain reactive 6roups. For instance, Ashby and Paton (1993) hsted many toxic residues 
responsi- ble ir adverse activity. CompuDrug starkd Eom thi approach and encoded into its 
ES, caHed HazardExpert the behaviour of selected residues based on a report by...” 
 
 

Abstract 
The increasing number of pollutants in the environment raises the problem of the 
toxicological risk evaluation of these chemicals. Several so called expert systems (ES) have 
been claimed to be able to predict toxicity of certain chemical structures. Different approaches 
are currently used for these ES, based on explicit rules derived from the knowledge of human 
experts that compiled lists of toxic moieties — for instance in the case of programs called 
HazardExpert and DEREK — or relying on statistical approaches, as in the CASE and 
TOPKAT programs. Here we describe and compare these and other intelligent computer 
programs because of their utility in obtaining at least a first rough indication of the potential 
toxic activity of chemicals.  
Author Keywords: Toxicity; Expert systems; Artificial intelligence; Computer systems; 
QSAR  
Abbreviations: AI, artificial intelligence; CASE, Computer Automated Structure Evaluation 
(a research program); COM-PACT, Computer Optimized Molecular Parametric Analysis of 
Chemical Toxicity (a research program); DEREK, Deductive Estimation of Risk from 
Existing Knowledge (a commercial program); ES, expert systems; HazardExpert, a 
commercial program; MULTICASE, the improved version of CASE; NMR, nuclear magnetic 
resonance; NTP, National Toxicology Program (US); QSAR, quantitative structure-activity 
relationship; TOPKAT, Toxicity Prediction by Komputer Assisted Technology (a commercial 
program)  
 
 
Toxicology  
Volume 119, Issue 3 , 16 May 1997, Pages 213-225