title: 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 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.
mesh_terms: D000577:Amides / Q000494:pharmacology; D002273:Carcinogens; D003201:Computers; D009602:Nitrosamines / Q000494:pharmacology; D009603:Nitroso Compounds / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: D000577:Amides; D002273:Carcinogens; D009602:Nitrosamines; D009603:Nitroso Compounds