Structure activity-based predictive toxicology: an efficient and economical method for generating non-congeneric data bases

Abstract

Starting with the results of the mutagenirity 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 ∼ 180 carefully selected chemicals is as predictive as the analysis based upon 820 ‘unselected’ chemicals.