Structure activity-based predictive toxicology: an efficient and economical method for generating non-congeneric data bases.
Starting with the results of the mutagenicity of 100 chemicals, we use CASE, a structure activity relational system, to select additional chemicals for inclusion into a data base. We demonstrate that a data base consisting of approximately 180 carefully selected chemicals is as predictive as the analysis based upon 820 'unselected' chemicals.
Rosenkranz
H S
HS
Department of Environmental and Occupational Health, Graduate School of Public Health, University of Pittsburgh, PA 15261.
Takihi
N
N
Klopman
G
G
D016208:Databases, Factual; D007256:Information Systems; D009152:Mutagenicity Tests / Q000706:statistics & numerical data*; D009153:Mutagens / Q000633:toxicity; D011237:Predictive Value of Tests; D012475:Salmonella / Q000187:drug effects; D012984:Software; D013329:Structure-Activity Relationship; D014116:Toxicology / Q000379:methods*
D009153:Mutagens