Klopman G, Kalos A N, Rosenkranz H S
Department of Chemistry, Case Western Reserve University, Cleveland, Ohio 44106.
Mol Toxicol. 1987 Jan-Mar;1(1):61-81.
A quantitative structure-activity analysis of the mutagenicity of non-fused-ring nitroaromatic compounds is reported. The analysis is performed on the basis of substructural fragment descriptors according to a recently developed methodology acronymed CASE (computer automated structure evaluation). The compounds of the data base were reclassified as mutagens or nonmutagens n the basis of probabilistic considerations. The mutagenic potencies of these agents were calculated through a multivariate regression analysis using fragments as descriptors. A good correlation with experimental values is obtained.
