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In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Simplified molecular input line entry system-based optimal descriptors: quantitative structure-activity relationship
Andrey A Toropov1, Alla P Toropova, Emilio Benfenati
1Institute of Geology and Geophysics, Khodzhibaev St. 49, 100041 Tashkent, Uzbekistan. aatoropov@yahoo.com
Abstract:
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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