Computer-assisted studies of structure-activity relationships of N-nitroso compounds using pattern recognition.
Pattern-recognition techniques have been applied to the study of relationships between the molecular structure of nitrosamines and their carcinogenic potential. A set of 150 nitrosamines (112 carcinogenic and 38 noncarcinogenic) was used. Each compound was represented by a set of calculated molecular structure descriptors. Discriminants were found that could separate 146 of the compounds into the two activity classes based on a set of 22 descriptors. Internal consistency checking showed that the 22 descriptors used supported a meaningful discriminant. The results show that sufficient information is contained within the structure of N-nitroso compounds to allow classification into carcinogenic activity classes.
D002273:Carcinogens; D003201:Computers; D009602:Nitrosamines / Q000633:toxicity; D009603:Nitroso Compounds / Q000494:pharmacology*; D010363:Pattern Recognition, Automated; D013329:Structure-Activity Relationship
D002273:Carcinogens; D009602:Nitrosamines; D009603:Nitroso Compounds