QSAR Modelling for Mutagenic Potency of Heteroaromatic Amines by Optimal SMILES‐based Descriptors
Andrey A. ToropovInstitute of Geology and Geophysics, 100041 Khodzhibaev St. 49, Tashkent, Uzbekistan. [email protected]Alla P. ToropovaInstitute of Geology and Geophysics, 100041, Khodzhibaev St. 49, Tashkent, UzbekistanEmilio BenfenatiIstituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy
2009en
ABI
Аннотация
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.
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