Document Detail


Computer prediction of possible toxic action from chemical structure; the DEREK system.
MedLine Citation:
PMID:  1679649     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
1. The development of DEREK, a computer-based expert system (derived from the LHASA chemical synthesis design program) for the qualitative prediction of possible toxic action of compounds on the basis of their chemical structure is described. 2. The system is able to perceive chemical sub-structures within molecules and relate these to a rulebase linking the sub-structures with likely types of toxicity. 3. Structures can be drawn in directly at a computer graphics terminal or retrieved automatically from a suitable in-house database. 4. The system is intended to aid the selection of compounds based on toxicological considerations, or separately to indicate specific toxicological properties to be tested for early in the evaluation of a compound, so saving time, money and some laboratory animals and resources.
Authors:
D M Sanderson; C G Earnshaw
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Human & experimental toxicology     Volume:  10     ISSN:  0960-3271     ISO Abbreviation:  Hum Exp Toxicol     Publication Date:  1991 Jul 
Date Detail:
Created Date:  1991-10-17     Completed Date:  1991-10-17     Revised Date:  2004-11-17    
Medline Journal Info:
Nlm Unique ID:  9004560     Medline TA:  Hum Exp Toxicol     Country:  ENGLAND    
Other Details:
Languages:  eng     Pagination:  261-73     Citation Subset:  IM    
Affiliation:
Schering Agrochemicals Limited, Chesterford Park Research Station, Saffron Walden, Essex, UK.
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MeSH Terms
Descriptor/Qualifier:
Animals
Carcinogens
Computer Graphics
Computer Systems*
Drug Toxicity*
Humans
Structure-Activity Relationship
Toxicology / methods*
Chemical
Reg. No./Substance:
0/Carcinogens

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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