Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine.

Two quantitative structure-activity relationships (QSAR) models for predicting 95 compounds inhibiting Acyl-coenzyme A: cholesterol acyltransferase2 (ACAT2) were developed. The whole data set was randomly split into a training set including 72 compounds and a test set including 23 compounds. The molecules were represented by 11 descriptors calculated by software ADRIANA.Code. Then the inhibitory activity of ACAT2 inhibitors was predicted using multilinear regression (MLR) analysis and support vector machine (SVM) method, respectively. The correlation coefficients of the models for the test sets were 0.90 for MLR model, and 0.91 for SVM model. Y-randomization was employed to ensure the robustness of the SVM model. The atom charge and electronegativity related descriptors were important for the interaction between the inhibitors and ACAT2.