title: Computer prediction of possible toxic action from chemical structure: an update on the DEREK system.
abstract: Computer-based assessment of potential toxicity has become increasingly popular in recent years. The knowledge-base system DEREK is developed under the guidance of a multinational Collaborative Group of expert toxicologists and provides a qualitative approach to toxicity prediction. Major developments of the DEREK program and knowledge-base have taken place in the last 3 years. Program developments include improvements in both the user interface and data processing. Work on the knowledge-base has concentrated on the areas of genotoxicity and skin sensitisation. DEREK's predictive capabilities for these toxicological end-points has been demonstrated. In addition to the continued expansion of the knowledge-base, a number of enhancements are planned in the DEREK program. In particular, work is in progress to develop further DEREK's ability to report the reasoning behind its predictions.
authors.affiliation: SmithKline Beecham Pharmaceuticals, The Frythe, Welwyn, UK.
authors.forename: J E
authors.initials: JE
authors.lastname: Ridings
authors.forename: M D
authors.initials: MD
authors.lastname: Barratt
authors.forename: R
authors.initials: R
authors.lastname: Cary
authors.forename: C G
authors.initials: CG
authors.lastname: Earnshaw
authors.forename: C E
authors.initials: CE
authors.lastname: Eggington
authors.forename: M K
authors.initials: MK
authors.lastname: Ellis
authors.forename: P N
authors.initials: PN
authors.lastname: Judson
authors.forename: J J
authors.initials: JJ
authors.lastname: Langowski
authors.forename: C A
authors.initials: CA
authors.lastname: Marchant
authors.forename: M P
authors.initials: MP
authors.lastname: Payne
authors.forename: W P
authors.initials: WP
authors.lastname: Watson
authors.forename: T D
authors.initials: TD
authors.lastname: Yih
mesh_terms: D000826:Animal Testing Alternatives; D002273:Carcinogens; D003198:Computer Simulation; D003627:Data Interpretation, Statistical; D016208:Databases, Factual; D017449:Dermatitis, Allergic Contact; D005103:Expert Systems; D015386:Hazardous Substances / Q000633:toxicity*; D006801:Humans; D009153:Mutagens; D015203:Reproducibility of Results; D012867:Skin / Q000187:drug effects; D012984:Software; D013329:Structure-Activity Relationship; D014116:Toxicology / Q000379:methods*; D014584:User-Computer Interface
chemical_list: D002273:Carcinogens; D015386:Hazardous Substances; D009153:Mutagens