New structural concepts for predicting carcinogenicity in rodents: An artificial intelligence approach
Herbert S. Rosenkranz, Gilles Klopman · Teratogenesis Carcinogenesis and Mutagenesis · 1990
The Computer Automated Structure Evaluation (CASE) method for studying structure-activity relationships has been applied to a data base of rodent carcinogens. It has been demonstrated that CASE is able to identify determinants embedded in the molecular structure which, with a high probability, predict rodent carcinogenicity. CASE has also identified determinants associated with the activity of non-genotoxic carcinogens, thereby suggesting that there is a structural commonality in the activity of these molecules. The present study reveals that there are "universal" as well as species-specific structural determinants of carcinogenicity. CASE was able to predict the carcinogenicity in rodents of certain endogenous pesticides in edible plants.