کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10595522 981873 2013 17 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry Letters - Volume 23, Issue 13, 1 July 2013, Pages 3788-3792
نویسندگان
, , , , , , ,