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Smiles Based Optimal Descriptors: QSAR Modeling Mutagenicity

E.A.Castro*, A.P.Toropova, A.A.Toropov, S.Kh.Maksudov

The QSAR (Quantitative structure-activity relationship) analysis of mutagenicity of 16 dental monomers has been carried out by means of optimal descriptors calculated with SMILES (Simplified molecular input line entry system) notation. Statistical characteristics of these are n=11, r2=0.67, s=0.59, F=18(training set); n=5, r2=0.87, s= 0.46, F=20(test set).