Computer-assisted structure-activity studies of chemical carcinogens. A heterogeneous data set

A structure-activity relations study has been performed on a heterogeneous set of organic compounds to develop predictive ability for carcinogenic potential. The compounds employed came from more than 12 structural classes and numbered 130 carcinogens and 79 noncarcinogens. A set of 28 calculated molecular structure descriptors was identified that supported a linear discriminant function able to completely separate 192 compounds into the carcinogenic and noncarcinogenic classes. A predictive ability of 90% for carcinogens and 78% for noncarcinogens was obtained in randomized testing. The results demonstrate that pattern-recognition methods can be used to analyze a diverse set of compounds each represented by calculated molecular structure descriptors for a common biological activity.