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• W3163670298 abstract "Abstract A three-descriptor quantitative structure–activity/toxicity relationship (QSAR/QSTR) model was developed for the skin permeability of a sufficiently large data set consisting of 274 compounds, by applying support vector machine (SVM) together with genetic algorithm. The optimal SVM model possesses the coefficient of determination R 2 of 0.946 and root mean square ( rms ) error of 0.253 for the training set of 139 compounds; and a R 2 of 0.872 and rms of 0.302 for the test set of 135 compounds. Compared with other models reported in the literature, our SVM model shows better statistical performance in a model that deals with more samples in the test set. Therefore, applying a SVM algorithm to develop a nonlinear QSAR model for skin permeability was achieved." @default.
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• W3163670298 date "2021-05-12" @default.
• W3163670298 modified "2023-10-16" @default.
• W3163670298 title "Correlation between the structure and skin permeability of compounds" @default.
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• W3163670298 doi "https://doi.org/10.1038/s41598-021-89587-5" @default.
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