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.
N-nitroso compounds, consisting of nitrosamines and nitrosamides, are potentially important in the etiology of human cancer. An attempt to study the molecular structure-carcinogenicity relations of these compounds is reported. A pattern-recognition approach was used to develop predictive ability for carcinogenic potential. A set of 15 calculated molecular structure descriptors that supported a linear discriminant function able to successfully separate 116 carcinogens from 28 noncarcinogens was identified. Predictive ability of an overall of 91%--93% for carcinogens and 85% for noncarcinogens--was obtained in the randomized testing. This relatively high predictability demonstrates that pattern-recognition methods can be useful in analyzing these compounds for carcinogenic activity. The inclusion of two electronic descriptors implicitly supports the alpha-hydroxylation hypothesis. The relations of descriptors used and possible mechanism of action are discussed.
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