title: Using Support Vector Machine (SVM) for Classification of Selectivity of H1N1 Neuraminidase Inhibitors.
abstract: Inhibition of the neuraminidase is one of the most promising strategies for preventing influenza virus spreading. 479 neuraminidase inhibitors are collected for dataset 1 and 208 neuraminidase inhibitors for A/P/8/34 are collected for dataset 2. Using support vector machine (SVM), four computational models were built to predict whether a compound is an active or weakly active inhibitor of neuraminidase. Each compound is represented by MASSC fingerprints and ADRIANA.Code descriptors. The predication accuracies for the test sets of all the models are over 78 %. Model 2B, which is the best model, obtains a prediction accuracy and a Matthews Correlation Coefficient (MCC) of 89.71 % and 0.81 on test set, respectively. The molecular polarizability, molecular shape, molecular size and hydrogen bonding are related to the activities of neuraminidase inhibitors. The models can be obtained from the authors.
authors: State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, P. O. Box 53, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, Beijing 100029, P. R. China.
authors: Yang
authors: Y
authors: Li
authors: State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, P. O. Box 53, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, Beijing 100029, P. R. China.
authors: Yue
authors: Y
authors: Kong
authors: State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, P. O. Box 53, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, Beijing 100029, P. R. China.
authors: Mengdi
authors: M
authors: Zhang
authors: State Key Laboratory of Chemical Resource Engineering, Department of Pharmaceutical Engineering, P. O. Box 53, Beijing University of Chemical Technology, 15 BeiSanHuan East Road, Beijing 100029, P. R. China. yanax@mail.buct.edu.cn.|Stake Key Laboratory of Natural and Biomimetic Drugs, Peking University. yanax@mail.buct.edu.cn.
authors: Aixia
authors: A
authors: Yan
authors: Stake Key Laboratory of Natural and Biomimetic Drugs, Peking University.
authors: Zhenming
authors: Z
authors: Liu
mesh_terms: D000998:Antiviral Agents / Q000737:chemistry; D003198:Computer Simulation; D004791:Enzyme Inhibitors / Q000737:chemistry*; D053118:Influenza A Virus, H1N1 Subtype / Q000187:drug effects / Q000201:enzymology*; D009439:Neuraminidase / Q000037:antagonists & inhibitors* / Q000378:metabolism; D021281:Quantitative Structure-Activity Relationship; D060388:Support Vector Machine
chemical_list: D000998:Antiviral Agents; D004791:Enzyme Inhibitors; D009439:Neuraminidase
keywords: Classification models; Extended connectivity fingerprints (ECFP_4); MASSC fingerprints; Neuraminidase inhibitors (NAIs); Support vector machine (SVM)