Predicting toxicity through a computer automated structure evaluation program.
The computer automated structure evaluation program (CASE) has been extended to perform automatic quantitative structure-activity relationships (QSAR). Applications include the carcinogenicity of polycyclic aromatic hydrocarbons and of N-nitrosamines. Agreement with experiment is satisfactory.
D003201:Computers; D009602:Nitrosamines / Q000633:toxicity; D011083:Polycyclic Compounds / Q000633:toxicity; D012984:Software; D013329:Structure-Activity Relationship; D014116:Toxicology
D009602:Nitrosamines; D011083:Polycyclic Compounds