Computer prediction of possible toxic action from chemical structure: an update on the DEREK system.
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.
Ridings
J E
JE
SmithKline Beecham Pharmaceuticals, The Frythe, Welwyn, UK.
Barratt
M D
MD
Cary
R
R
Earnshaw
C G
CG
Eggington
C E
CE
Ellis
M K
MK
Judson
P N
PN
Langowski
J J
JJ
Marchant
C A
CA
Payne
M P
MP
Watson
W P
WP
Yih
T D
TD
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
D002273:Carcinogens; D015386:Hazardous Substances; D009153:Mutagens