caa a22 4500 445878606 CHVBK 20180317145535.0 cr unu---uuuuu 170323e20110801xx s 000 0 eng 10.1007/s11030-010-9283-0 doi (NATIONALLICENCE)springer-10.1007/s11030-010-9283-0 QSAR study of C allosteric binding site of HCV NS5B polymerase inhibitors by support vector machine [Elektronische Daten] [Eslam Pourbasheer, Siavash Riahi, Mohammad Ganjali, Parviz Norouzi] Multiple linear regressions (MLR) and support vector machine (SVM) were used to develop quantitative structure-activity relationship (QSAR) models of novel Hepatitis C virus (HCV) NS5B polymerase inhibitors. Various kinds of molecular descriptors were calculated to represent the molecular structures of compounds, such as chemical, topological, geometrical, and quantum descriptors. Principal component analysis (PCA) was used to select the training set. A variable selection method utilizing a genetic algorithm (GA) was employed to select from the large pool of calculated descriptors, an optimal subset of descriptors which have significant contribution to the overall inhibitory activity. The models were validated using Leave-One-Out (LOO) and Leave-Group-Out (LGO) crossvalidation, and Y-randomization test. Results demonstrated the SVM model offers powerful prediction capabilities. Springer Science+Business Media B.V., 2010 QSAR nationallicence Support vector machine nationallicence Multiple linear regressions nationallicence Genetic algorithms nationallicence Hepatitis C virus (HCV) nationallicence Chemometrics nationallicence Pourbasheer Eslam Center of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, P. O. Box 14155-6455, Tehran, Iran aut Riahi Siavash Center of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, P. O. Box 14155-6455, Tehran, Iran aut Ganjali Mohammad Center of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, P. O. Box 14155-6455, Tehran, Iran aut Norouzi Parviz Center of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, P. O. Box 14155-6455, Tehran, Iran aut Molecular Diversity Springer Netherlands 15/3(2011-08-01), 645-653 1381-1991 15:3<645 2011 15 11030 https://doi.org/10.1007/s11030-010-9283-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11030-010-9283-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Pourbasheer Eslam Center of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, P. O. Box 14155-6455, Tehran, Iran aut NATIONALLICENCE 700 1- Riahi Siavash Center of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, P. O. Box 14155-6455, Tehran, Iran aut NATIONALLICENCE 700 1- Ganjali Mohammad Center of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, P. O. Box 14155-6455, Tehran, Iran aut NATIONALLICENCE 700 1- Norouzi Parviz Center of Excellence in Electrochemistry, Faculty of Chemistry, University of Tehran, P. O. Box 14155-6455, Tehran, Iran aut NATIONALLICENCE 773 0- Molecular Diversity Springer Netherlands 15/3(2011-08-01), 645-653 1381-1991 15:3<645 2011 15 11030 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer