Discovery of Novel Hepatitis C Virus NS5B Polymerase Inhibitors by Combining Random Forest, Multiple e-Pharmacophore Modeling and Docking

Yu Wei; Jinlong Li; Jie Qing; Mingjie Huang; Ming Wu; Fenghua Gao; Dongmei Li; Zhangyong Hong; Lingbao Kong; Weiqiang Huang; Jianping Lin

doi:10.1371/journal.pone.0148181

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Open Access

Peer-reviewed

Research Article

Discovery of Novel Hepatitis C Virus NS5B Polymerase Inhibitors by Combining Random Forest, Multiple e-Pharmacophore Modeling and Docking

Yu Wei,

Affiliation State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, 300071, China
⨯
Jinlong Li,

Affiliations State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, 300071, China, High-Throughput Molecular Drug Discovery Center, Tianjin Joint Academy of Biomedicine and Technology, Tianjin, 300457, China
⨯
Jie Qing,

Affiliation Tsinghua-Peking Center for Life Sciences, School of Life Sciences, Tsinghua University, Beijing, 100084, China
⨯
Mingjie Huang,

Affiliation College of Bioscience and Engineering, Jiangxi Agricultural University, Nanchang, 330045, China
⨯
Ming Wu,

Affiliation Tsinghua-Peking Center for Life Sciences, School of Life Sciences, Tsinghua University, Beijing, 100084, China
⨯
Fenghua Gao,

Affiliation Tsinghua-Peking Center for Life Sciences, School of Life Sciences, Tsinghua University, Beijing, 100084, China
⨯
Dongmei Li,

Affiliation State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, 300071, China
⨯
Zhangyong Hong,

Affiliation College of Life Sciences, Nankai University, Tianjin, 300071, China
⨯
Lingbao Kong ,

* E-mail: jianpinglin@nankai.edu.cn (JPL); practicachem@gmail.com (WH); lingbaok@hotmail.com (LK)

Affiliation College of Bioscience and Engineering, Jiangxi Agricultural University, Nanchang, 330045, China
⨯
Weiqiang Huang ,

* E-mail: jianpinglin@nankai.edu.cn (JPL); practicachem@gmail.com (WH); lingbaok@hotmail.com (LK)

Affiliation PracticaChem-China, Tianjin, 300192, PR China
⨯
Jianping Lin

* E-mail: jianpinglin@nankai.edu.cn (JPL); practicachem@gmail.com (WH); lingbaok@hotmail.com (LK)

Affiliations State Key Laboratory of Medicinal Chemical Biology, College of Pharmacy and Tianjin Key Laboratory of Molecular Drug Research, Nankai University, Tianjin, 300071, China, High-Throughput Molecular Drug Discovery Center, Tianjin Joint Academy of Biomedicine and Technology, Tianjin, 300457, China
⨯

Discovery of Novel Hepatitis C Virus NS5B Polymerase Inhibitors by Combining Random Forest, Multiple e-Pharmacophore Modeling and Docking

Yu Wei,
Jinlong Li,
Jie Qing,
Mingjie Huang,
Ming Wu,
Fenghua Gao,
Dongmei Li,
Zhangyong Hong,
Lingbao Kong,
Weiqiang Huang

Published: February 4, 2016
https://doi.org/10.1371/journal.pone.0148181

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