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.
Bibliographical noteFunding Information:
This is contribution number 141 from the Center for Water and the Environment of the Natural Resources Research Institute. Research reported in this paper was supported, in part, by cooperative agreement CR 819621 from the United States Environmental Protection Agency, by grant F49620-94-1-0401 from the United States Air Force, Exxon Biomedical Sciences, Inc., and the Structure-Activity Relationship Consortium (SARCON) of the Natural Resources Research Institute at the University of Minnesota.