Correlation between the structure and skin permeability of compounds
Ruolan Zeng, Jiyong Deng, Limin Dang, Xinliang Yu
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.