Predicting mutagenicity of chemicals using topological and quantum chemical parameters: a similarity based study.
Five molecular similarity methods have been used to estimate mutagenicity of a set of 73 aromatic and heteroaromatic amines. Two of the similarity methods (AP, PCTI) are based on topological parameters. Two other methods (PCPROP, PROP) are derived from physicochemical and electronic parameters. The fifth method, PCALL, is based on a combination of both topological and physicochemical parameters. The effectiveness of the five similarity methods in the rapid evaluation of mutagenicity is discussed.
Basak
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SC
Natural Resources Research Institute, University of Minnesota, Duluth 55811, USA.
Grunwald
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GD
D000588:Amines / Q000737:chemistry / Q000378:metabolism / Q000633:toxicity*; D000818:Animals; D003198:Computer Simulation; D008722:Methods; D008956:Models, Chemical; D008958:Models, Molecular; D009152:Mutagenicity Tests; D009153:Mutagens / Q000737:chemistry / Q000378:metabolism / Q000633:toxicity*; D013329:Structure-Activity Relationship
D000588:Amines; D009153:Mutagens