QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES‐based Descriptors
Andrey Andreevich Toropov, Alla P. Toropova, Emilio Benfenati · Chemical Biology & Drug Design · 2009
We used simplified molecular input line entry system to construct optimal descriptors for modelling of the mutagenic potency of heteroaromatic amines by quantitative structure-activity relationships. Statistical characteristics of the model are n = 67, r(2) = 0.8639, r(2) (CV) = 0.8560, s = 0.737, F = 413 (training set); and n = 28, r(2) = 0.8760, r(2) (CV) = 0.8560, s = 0.644, F = 184 (test set). The r(2) (CV) is the cross-validation correlation coefficient.