Computer assisted structure-activity studies of chemical carcinogens. An N-nitroso compound data set

Abstract

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 was 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 may be useful in analyzing these compounds for carcinogenic activity. The inclusion of 2 electronic descriptors implicitly supports the .alpha.-hydroxylation hypothesis. The relations of descriptors used and possible mechanism of action were discussed.