Prediction of carcinogenicity from molecular structure; modification and reinvestigation of the method.
The method of Lewis and coworkers for predicting the affinity of molecules for cytochrome P448 is studied. Parameters are modified to clarify their meaning and to simplify their calculation. Additional molecules are involved in the study. Geometric requirements for obtaining reliable parameters and the possibility of predicting carcinogenicity are discussed.
Chemical Works of Gedeon Richter Ltd., Budapest, Hungary.
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D002273:Carcinogens / Q000737:chemistry* / Q000378:metabolism / Q000633:toxicity; D019388:Cytochrome P-450 CYP1A2; D003580:Cytochromes / Q000737:chemistry* / Q000378:metabolism; D008962:Models, Theoretical; D013329:Structure-Activity Relationship
D002273:Carcinogens; D003580:Cytochromes; C017170:Cyp1a2 protein, rat; D019388:Cytochrome P-450 CYP1A2