QSAR study of C allosteric binding site of HCV NS5B polymerase inhibitors by support vector machine.
作者： Eslam Pourbasheer , Siavash Riahi , Mohammad Reza Ganjali , Parviz Norouzi
DOI: 10.1007/S11030-010-9283-0
关键词:
摘要: 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 molecular descriptors calculated represent the structures compounds, such as chemical, topological, geometrical, quantum descriptors. Principal component analysis (PCA) was select training set. A variable selection method utilizing a genetic algorithm (GA) employed from large pool descriptors, an optimal subset which have significant contribution overall inhibitory activity. The validated using Leave-One-Out (LOO) Leave-Group-Out (LGO) crossvalidation, Y-randomization test. Results demonstrated SVM model offers powerful prediction capabilities.
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sci-hub.se 参考文章(44)
P. G. Sammes, Corwin Hansch, J. B. Taylor, Comprehensive medicinal chemistry : the rational design, mechanistic study & therapeutic application of chemical compounds Pergamon Press. ,(1990)
Ke-Xian, Xie, Chen, Li, Hai-Ying, Zu-Guang, 2D-QSAR Studies on Anthranilic Acid Derivatives： A Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase 结构化学. ,vol. 28, pp. 1217- 1225 ,(2009)
Donald Lynch Hill, The Biochemistry and Physiology of Tetrahymena ,(2012)
Jie Yang, Wencong Lu, Guozheng Li, Nianyi Chen, Support Vector Machine in Chemistry ,(2004)
Roberto Todeschini, Viviana Consonni, Handbook of Molecular Descriptors ,(2002)
Lian-Sheng Li, Yuefen Zhou, Douglas E. Murphy, Nebojsa Stankovic, Jingjing Zhao, Peter S. Dragovich, Thomas Bertolini, Zhongxiang Sun, Benjamin Ayida, Chinh V. Tran, Frank Ruebsam, Stephen E. Webber, Amit M. Shah, Mei Tsan, Richard E. Showalter, Rupal Patel, Laurie A. LeBrun, Darian M. Bartkowski, Thomas G. Nolan, Daniel A. Norris, Ruhi Kamran, Jennifer Brooks, Maria V. Sergeeva, Leo Kirkovsky, Qiang Zhao, Charles R. Kissinger, Novel HCV NS5B polymerase inhibitors derived from 4-(1',1'-dioxo-1',4'-dihydro-1'lambda(6)-benzo[1',2',4']thiadiazin-3'-yl)-5-hydroxy-2H-pyridazin-3-ones. Part 3: Further optimization of the 2-, 6-, and 7'-substituents and initial pharmacokinetic assessments. Bioorganic & Medicinal Chemistry Letters. ,vol. 18, pp. 3446- 3455 ,(2008) , 10.1016/J.BMCL.2008.02.072
Noslen Hernández, Rudolf Kiralj, Márcia M.C. Ferreira, Isneri Talavera, Critical comparative analysis, validation and interpretation of SVM and PLS regression models in a QSAR study on HIV-1 protease inhibitors Chemometrics and Intelligent Laboratory Systems. ,vol. 98, pp. 65- 77 ,(2009) , 10.1016/J.CHEMOLAB.2009.04.012
Michael Fernández, Alain Tundidor-Camba, Julio Caballero, Modeling of cyclin-dependent kinase inhibition by 1H-pyrazolo[3,4-d]pyrimidine derivatives using artificial neural network ensembles. Journal of Chemical Information and Modeling. ,vol. 45, pp. 1884- 1895 ,(2005) , 10.1021/CI050263I
Hongying Du, Jie Wang, Xiaoyun Zhang, Zhide Hu, A novel quantitative structure–activity relationship method to predict the affinities of MT3 melatonin binding site European Journal of Medicinal Chemistry. ,vol. 43, pp. 2861- 2869 ,(2008) , 10.1016/J.EJMECH.2008.02.012
Eslam Pourbasheer, Siavash Riahi, Mohammad Reza Ganjali, Parviz Norouzi, Application of genetic algorithm-support vector machine (GA-SVM) for prediction of BK-channels activity European Journal of Medicinal Chemistry. ,vol. 44, pp. 5023- 5028 ,(2009) , 10.1016/J.EJMECH.2009.09.006