Simplified Molecular Input Line Entry System‐Based Optimal Descriptors: Quantitative Structure–Activity Relationship Modeling Mutagenicity of Nitrated Polycyclic Aromatic Hydrocarbons
Andrey A. ToropovInstitute of Geology and Geophysics, Khodzhibaev St. 49, 100041 Tashkent, UzbekistanAlla P. ToropovaIstituto di Ricerche Farmacologiche, Mario Negri, Via La Masa 19, 20156 Milano, ItalyEmilio BenfenatiIstituto di Ricerche Farmacologiche, Mario Negri, Via La Masa 19, 20156 Milano, Italy
2009en
Ochiq kirish: yoʻq
ABI
Annotatsiya
We developed a new QSAR model, based on the optimal descriptors, calculated with simplified molecular input line entry system. These descriptors are correlated with mutagenic potential for a training set and correlated with this end-point for a test set. Statistical characteristics of the model are n = 28, r 2 = 0.902, q 2 = 0.892, s = 0.554, F = 240 (training set) and n = 20, r 2 = 0.853, q 2 = 0.823, s = 0.702, F = 105 (test set).
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