QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES

Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure–property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the following: n = 17, R2 = 0.9841, s = 0.634, F = 931 (training set); n = 7, R2 = 0.9928, s = 0.773, F = 690 (test set). Using this approach for modeling octanol/water partition coefficient for a set of organic compounds gives a model that is statistically characterized by n = 69, R2 = 0.9872, s = 0.156, F = 5184 (training set) and n = 70, R2 = 0.9841, s = 0.179, F = 4195 (test set).

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