You are visitor No: 178548

Publications

Year: 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008 2007 2006

2021

  • Zengrui Wu, Qiaohui Wang, Hongbin Yang, Jiye Wang, Weihua Li, Guixia Liu, Yi Yang, Yuzheng Zhao*, Yun Tang*. Discovery of Natural Products Targeting NQO1 via an Approach Combining Network-Based Inference and Identification of Privileged Substructures. J. Chem. Inf. Model., 2021, 61(5): 2486-2498.
  • Jiye Wang, Zengrui Wu, Yayuan Peng, Weihua Li, Guixia Liu, Yun Tang*. Pathway-Based Drug Repurposing with DPNetinfer: A Method to Predict Drug–Pathway Associations via Network-Based Approaches. J. Chem. Inf. Model., 2021, 61(5): 2475-2485.
  • Junhao Li, Yue Chen, Yun Tang, Weihua Li*, Yaoquan Tu*. Homotropic Cooperativity of Midazolam Metabolism by Cytochrome P450 3A4: Insight from Computational Studies. J. Chem. Inf. Model., 2021, 61(5): 2418-2426.
  • Guixiang Yang, Jiamin Sun, Lulu Zheng, Li Zhang, Jie Li, Haixian Gan, Yan Huang, Jin Huang, Xingxing Diao, Yun Tang*, Rui Wang*, Lei Ma*. Twin drug design, synthesis and evaluation of diosgenin derivatives as multitargeted agents for the treatment of vascular dementia. Bioorg. Med. Chem., 2021, 37: 116109.
  • Xiaoxiao Zhang, Minjie Xu, Zengrui Wu, Guixia Liu, Yun Tang, Weihua Li*. Assessment of CYP2C9 Structural Models for Site of Metabolism Prediction. ChemMedChem, 2021, DOI: 10.1002/cmdc.202000964.
  • Zhiyuan Wang, Piaopiao Zhao, Xiaoxiao Zhang, Xuan Xu, Weihua Li, Guixia Liu, Yun Tang*. In silico prediction of chemical respiratory toxicity via machine learning. Comput. Toxicol., 2021, 18: 100155.
  • Piaopiao Zhao, Yayuan Peng, Xuan Xu, Zhiyuan Wang, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*. In silico prediction of mitochondrial toxicity of chemicals using machine learning methods. J. Appl. Toxicol., 2021, DOI: 10.1002/jat.414.
  • Xuan Xu, Piaopiao Zhao, Zhiyuan Wang, Xiaoxiao Zhang, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*. In silico prediction of chemical acute contact toxicity on honey bees via machine learning methods. Toxicol. In Vitro, 2021, 72: 105089.
  • Jianhui Chen, Dan Teng, Zengrui Wu, Weihua Li, Yuqian Feng, Yun Tang*, Guixia Liu*. Insights into the Molecular Mechanisms of Liuwei Dihuang Decoction via Network Pharmacology. Chem. Res. Toxicol., 2021, 34(1): 91-102.

2020

  • Zhuohang Yu, Zengrui Wu*, Weihua Li, Guixia Liu, Yun Tang*. MetaADEDB 2.0: a comprehensive database on adverse drug events. Bioinformatics, 2020, DOI: 10.1093/bioinformatics/btaa973.
  • Biting Wang, Zengrui Wu*, Jiye Wang, Weihua Li, Guixia Liu, Bo Zhang, Yun Tang*. Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach. BMC Complementary Med. Ther., 2020, 20(1): 322.
  • Lulu Zheng, Bin Zhu, Zengrui Wu, Xiaoxue Fang, Minghuang Hong, Guixia Liu, Weihua Li, Guobin Ren*, Yun Tang*. Strategy for Efficient Discovery of Cocrystals via a Network-Based Recommendation Model. Cryst. Growth Des., 2020, 20(10): 6820-6830.
  • Junhao Li, Yang Zhou, Yun Tang, Weihua Li*, Yaoquan Tu*. Dissecting the Structural Plasticity and Dynamics of Cytochrome P450 2B4 by Molecular Dynamics Simulations. J. Chem. Inf. Model., 2020, 60(10): 5026-5035.
  • Zengrui Wu, Yayuan Peng, Zhuohang Yu, Weihua Li, Guixia Liu, Yun Tang*. NetInfer: A Web Server for Prediction of Targets and Therapeutic and Adverse Effects via Network-Based Inference Methods. J. Chem. Inf. Model., 2020, 60(8): 3687-3691.
  • Changsheng Jiang, Piaopiao Zhao, Weihua Li, Yun Tang*, Guixia Liu*. In silico prediction of chemical neurotoxicity using machine learning. Toxicol. Res., 2020, 9(3): 164–172.
  • Dan Teng, Jianhui Chen, Dongping Li, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*. Computational Insights into Molecular Activation and Positive Cooperative Mechanisms of FFAR1 Modulators. J. Chem. Inf. Model., 2020, 60(6): 3214-3230.
  • Yayuan Peng, Manjiong Wang, Yixiang Xu, Zengrui Wu, Jiye Wang, Chao Zhang, Guixia Liu, Weihua Li, Jian Li*, Yun Tang*. Drug repositioning by prediction of drug's anatomical therapeutic chemical code via network-based inference approaches. Briefings Bioinf., 2020, 22(2): 2058–2072.
  • Peiwen Di, Jianhui Chen, Liping Liu, Weihua Li, Yun Tang*, Guixia Liu*. In silico prediction of binding capacity and interaction forces of organic compounds with α- and β-cyclodextrins. J. Mol. Liq., 2020, 302: 112585.
  • Jiajing Hu, Yingchun Cai, Weihua Li, Guixia Liu, Yun Tang*. In Silico Prediction of Metabolic Epoxidation for Drug-like Molecules via Machine Learning Methods. Mol. Inf., 2020, 39(8): 1900178.
  • Yue Chen, Junhao Li, Zengrui Wu, Guixia Liu, Honglin Li, Yun Tang*, Weihua Li*. Computational Insight into the Allosteric Activation Mechanism of Farnesoid X Receptor. J. Chem. Inf. Model., 2020, 60(3): 1540-1550.
  • Hongbin Yang, Chaofeng Lou, Weihua Li, Guixia Liu, Yun Tang*. Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery. Chem. Res. Toxicol., 2020, 33(6): 1312-1322.
  • Junhao Li, Yun Tang, Weihua Li*, Yaoquan Tu*. Mechanistic Insights into the Regio- and Stereoselectivities of Testosterone and Dihydrotestosterone Hydroxylation Catalyzed by CYP3A4 and CYP19A1. Chem. - Eur. J., 2020, 26(28): 6214-6223.
  • Jianhui Chen, Hongbin Yang, Lan Zhu, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*. In Silico Prediction of Human Renal Clearance of Compounds Using Quantitative Structure-Pharmacokinetic Relationship Models. Chem. Res. Toxicol., 2020, 33(2): 640-650.

2019

  • Guixiang Yang, Yan Huang, Lulu Zheng, Li Zhang, Lin Su, Yuhang Wu, Jie Li, Licheng Zhou, Jin Huang, Yun Tang*, Rui Wang*, Lei Ma*. Design, synthesis and evaluation of diosgenin carbamate derivatives as multitarget anti-Alzheimer's disease agents. Eur. J. Med. Chem., 2019, 187: 111913.
  • Feixiong Cheng, Weihua Li, Yadi Zhou, Jie Shen, Zengrui Wu, Guixia Liu, Philip W. Lee, Yun Tang*. Correction to “admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties”. J. Chem. Inf. Model., 2019, 59(11): 4959-4959.
  • Dongping Li, Yingchun Cai, Dan Teng, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*. Insights into the interaction mechanisms of estrogen-related receptor alpha (ERRα) with ligands via molecular dynamics simulations. J. Biomol. Struct. Dyn., 2019, 38(13): 3867-3878.
  • Peiwen Di, Zengrui Wu, Hongbin Yang, Weihua Li, Yun Tang*, Guixia Liu*. Prediction of the allergic mechanism of haptens via a reaction-substructure-compound-target-pathway network system. Toxicol. Lett., 2019, 317: 68-81.
  • Huanhuan Yin, Jingjing Dong, Yingchun Cai, Ximeng Shi, Hao Wang, Guixia Liu, Yun Tang*, Jianwen Liu*, Lei Ma*. Design, synthesis and biological evaluation of chalcones as reversers of P-glycoprotein-mediated multidrug resistance. Eur. J. Med. Chem., 2019, 180: 350-366.
  • Xiangyu Gu, Yayuan Peng, Yuyu Zhao, Xin Liang*, Yun Tang*, Jianwen Liu*. A novel derivative of artemisinin inhibits cell proliferation and metastasis via down-regulation of cathepsin K in breast cancer. Eur. J. Pharmacol., 2019, 858: 172382.
  • Yayuan Peng, Zengrui Wu*, Hongbin Yang, Yingchun Cai, Guixia Liu, Weihua Li, Yun Tang*. Insights into mechanisms and severity of drug-induced liver injury via computational systems toxicology approach. Toxicol. Lett., 2019, 312: 22-33.
  • Peiwen Di, Yongmin Yin, Changsheng Jiang, Yingchun Cai, Weihua Li, Yun Tang*, Guixia Liu*. Prediction of the skin sensitising potential and potency of compounds via mechanism-based binary and ternary classification models. Toxicol. In Vitro, 2019, 59: 204-214.
  • Xinzhe Xiao, Zehui Chen, Zengrui Wu, Tianduanyi Wang, Weihua Li, Guixia Liu, Bo Zhang*, Yun Tang*. Insights into the antineoplastic mechanism of Chelidonium majus via systems pharmacology approach. Quant. Biol., 2019, 7(1): 42-53.
  • Lixia Sun, Hongbin Yang, Yingchun Cai, Weihua Li, Guixia Liu, Yun Tang*. In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models. J. Chem. Inf. Model., 2019, 59(3): 973-982.
  • Dongping Li, Yingchun Cai, Dan Teng, Weihua Li, Yun Tang*, Guixia Liu*. Computational insights into the interaction mechanisms of estrogen-related receptor alpha with endogenous ligand cholesterol. Chem. Biol. Drug Des., 2019, 94(1):1316-1329.
  • Changsheng Jiang, Hongbin Yang, Peiwen Di, Weihua Li, Yun Tang*, Guixia Liu*. In silico prediction of chemical reproductive toxicity using machine learning. J. Appl. Toxicol., 2019, 39(6):844-854.
  • Lin Liu, Hongbin Yang, Yingchun Cai, Qianqian Cao, Lixia Sun, Zhuang Wang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*. In silico prediction of chemical aquatic toxicity for marine crustaceans via machine learning. Toxicol. Res., 2019, 8(3): 341-352.
  • Yuhan Xue, Junhao Li, Zengrui Wu, Guixia Liu, Yun Tang, Weihua Li*. Computational insights into the different catalytic activities of CYP3A4 and CYP3A5 toward schisantherin E. Chem. Biol. Drug Des., 2019, 93(5): 854–864.
  • Yingchun Cai, Hongbin Yang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*. Computational Prediction of Site of Metabolism for UGT-Catalyzed Reactions. J. Chem. Inf. Model., 2019, 59(3): 1085-1095.

2018

  • Ning Chen, Peiwen Di, Shangqi Ning, Wenjun Jiang, Qiufang Jing, Guobin Ren, Yan Liu, Yun Tang, Zhongyu Xu, Guixia Liu*, Fuzheng Ren*. Modified rivaroxaban microparticles for solid state properties improvement based on drug-protein/polymer supramolecular interactions. Powder Technol., 2018, 344: 819–829.
  • Longfei Guan, Hongbin Yang, Yingchun Cai, Lixia Sun, Peiwen Di, Weihua Li, Guixia Liu, Yun Tang*. ADMET-score – a comprehensive scoring function for evaluation of chemical drug-likeness. MedChemComm., 2018, 10(1): 148-157.
  • Yue Chen, Hongbin Yang, Zengrui Wu, Guixia Liu, Yun Tang, Weihua Li*. Prediction of Farnesoid X Receptor Disruptors with Machine Learning Methods. Chem. Res. Toxicol., 2018, 31(11): 1128-1137.
  • Zengrui Wu, Weihua Li, Guixia Liu, Yun Tang*. Network-Based Methods for Prediction of Drug-Target Interactions. Front. Pharmacol., 2018, 9: 1134.
  • Hongbin Yang, Lixia Sun, Zhuang Wang, Weihua Li, Guixia Liu, Yun Tang*. ADMETopt: A Web Server for ADMET Optimization in Drug Design via Scaffold Hopping. J. Chem. Inf. Model., 2018, 58(10): 2051-2056.
  • Junhao Li, Hongxiao Zhang, Guixia Liu, Yun Tang, Yaoquan Tu*, Weihua Li*. Computational Insight Into Vitamin K1 ω-Hydroxylation by Cytochrome P450 4F2. Front. Pharmacol., 2018, 9: 1065.
  • Hongbin Yang, Chaofeng Lou, Lixia Sun, Jie Li, Yingchun Cai, Zhuang Wang, Weihua Li, Guixia Liu, Yun Tang*. admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties. Bioinformatics., 2018, 35(6): 1067-1069.
  • Zhuang Wang, Hongbin Yang, Zengrui Wu, Tianduanyi Wang, Weihua Li, Yun Tang*, Guixia Liu*. In Silico Prediction of Blood–Brain Barrier Permeability of Compounds by Machine Learning and Resampling Methods. ChemMedChem., 2018, 13(20): 2189–2201.
  • Qianqian Cao, Lin Liu, Hongbin Yang, Yingchun Cai, Weihua Li, Guixia Liu, Philip W Lee, Yun Tang*. In silico estimation of chemical aquatic toxicity on crustaceans using chemical category methods. Environ. Sci.: Processes Impacts, 2018, 20(9): 1234-1243.
  • Hongbin Yang, Lixia Sun, Weihua Li, Guixia Liu, Yun Tang*. Identification of Nontoxic Substructures: A New Strategy to Avoid Potential Toxicity Risk. Toxicol. Sci., 2018, 165(2): 396–407.
  • Tianduanyi Wang, Zengrui Wu, Lixia Sun, Weihua Li, Guixia Liu, Yun Tang*. A Computational Systems Pharmacology Approach to Investigate Molecular Mechanisms of Herbal Formula Tian-Ma-Gou-Teng-Yin for Treatment of Alzheimer's Disease. Front. Chem., 2018, 9: 668.
  • Yingchun Cai, Hongbin Yang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*. Multiclassification Prediction of Enzymatic Reactions for Oxidoreductases and Hydrolases Using Reaction Fingerprints and Machine Learning Methods. J. Chem. Inf. Model., 2018, 58(6): 1169-1181.
  • Hongbin Yang, Lixia Sun, Weihua Li, Guixia Liu, Yun Tang*. Corrigendum: In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts. Front. Chem., 2018, 6: 129.
  • Hongbin Yang, Lixia Sun, Weihua Li, Guixia Liu, Yun Tang*. In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts. Front. Chem., 2018, 6: 30.

2017

  • Defang Fan, Hongbin Yang, Fuxing Li, Lixia Sun, Peiwen Di, Weihua Li, Yun Tang*, Guixia Liu*. In silico prediction of chemical genotoxicity using machine learning methods and structural alerts. Toxicol. Res., 2017, 7(2): 211-220.
  • Jiye Wang, Hong Chen, Yinyin Wang, Xiaoqin Wang, Hanying Chen, Mei Zhang, Yun Tang*, Bo Zhang*. Network pharmacological mechanisms of Vernonia anthelmintica (L.) in the treatment of vitiligo: Isorhamnetin induction of melanogenesis via up-regulation of melanin-biosynthetic genes. BMC Syst. Biol., 2017, 11(1): 103.
  • Jianxin Cheng, Tao Cheng, Weihua Li, Guixia Liu, Weiliang Zhu, Yun Tang*. Computational insights into the G-protein-biased activation and inactivation mechanisms of the μ opioid receptor. Acta Pharmacol. Sin., 2017, 39(1): 154-164.
  • Zengrui Wu, Weiqiang Lu, Weiwei Yu, Tianduanyi Wang, Weihua Li, Guixia Liu, Hankun Zhang, Xiufeng Pang, Jin Huang, Mingyao Liu*, Feixiong Cheng*, Yun Tang*. Quantitative and systems pharmacology 2. In silico polypharmacology of G protein-coupled receptor ligands via network-based approaches. Pharmacol. Res., 2017, 129: 400-413.
  • Jianxin Cheng, Tao Cheng, Weihua Li, Guixia Liu, Weiliang Zhu, Yun Tang*. Computational insights into the subtype selectivity and “message-address-efficacy” mechanisms of opioid receptors through JDTic binding and unbinding. Acta Pharmacol. Sin., 2017, 39(3): 482-491.
  • Lixia Sun, Hongbin Yang, Jie Li, Tianduanyi Wang, Weihua Li, Guixia Liu, Yun Tang*. In Silico Prediction of Compounds Binding to Human Plasma Proteins by QSAR Models. ChemMedChem., 2017, 13(6): 572–581.
  • Jiansong Fang, Zengrui Wu, Chuipu Cai, Qi Wang, Yun Tang*, Feixiong Cheng*. Quantitative and Systems Pharmacology. 1. In Silico Prediction of Drug–Target Interactions of Natural Products Enables New Targeted Cancer Therapy. J. Chem. Inf. Model., 2017, 57(11): 2657-2671.
  • Fuxing Li, Defang Fan, Hao Wang, Hongbin Yang, Weihua Li, Yun Tang*, Guixia Liu*. In silico prediction of pesticide aquatic toxicity with chemical category approaches. Toxicol. Res., 2017, 6(6): 831–842.
  • Hongbin Yang, Xiao Li, Yingchun Cai, Qin Wang, Weihua Li, Guixia Liu, Yun Tang*. In silico prediction of chemical subcellular localization via multi-classification methods. MedChemComm., 2017, 8(6): 1225-1234.
  • Hongbin Yang, Jie Li, Zengrui Wu, Weihua Li, Guixia Liu, Yun Tang*. Evaluation of Different Methods for Identification of Structural Alerts Using Chemical Ames Mutagenicity Data Set as a Benchmark. Chem. Res. Toxicol., 2017, 30(6): 1355-1364.
  • Congbin Yang, Peiwen Di, Jinping Fu, Hui Xiong, Qiufang Jing, Guobin Ren, Yun Tang, Wenyun Zheng, Guixia Liu*, Fuzheng Ren*. Improving the physicochemical properties of bicalutamide by complex formation with bovine serum albumin. Eur. J. Pharm. Sci., 2017, 106: 381-392.
  • Hanwen Du, Yingchun Cai, Hongbin Yang, Hongxiao Zhang, Yuhan Xue, Guixia Liu, Yun Tang, Weihua Li*. In Silico Prediction of Chemicals Binding to Aromatase with Machine Learning Methods. Chem. Res. Toxicol., 2017, 30(5): 1209–1218.
  • Yinyin Wang, Jie Li, Zengrui Wu, Bo Zhang, Hongbin Yang, Qin Wang, Yingchun Cai, Guixia Liu, Weihua Li, Yun Tang*. Insights into the molecular mechanisms of Polygonum multiflorum Thunb-induced liver injury: a computational systems toxicology approach. Acta Pharmacol. Sin., 2017, 38(5): 719-732.
  • Hanwen Du, Junhao Li, Yingchun Cai, Hongxiao Zhang, Guixia Liu, Yun Tang*, Weihua Li*. Computational Investigation of Ligand Binding to the Peripheral Site in CYP3A4: Conformational Dynamics and Inhibitor Discovery. J. Chem. Inf. Model., 2017, 57(3): 616–626.

2016

  • Fuxing Li, Xianqiang Sun, Yingchun Cai, Defang Fan, Weihua Li, Yun Tang*, Guixia Liu*. Computational investigation of the interaction mechanism between the estrogen related receptor α and its agonists. RSC Adv., 2016, 6(96): 94119-94127.
  • Zengrui Wu, Weiqiang Lu, Dang Wu, Anqi Luo, Hanping Bian, Jie Li, Weihua Li, Guixia Liu, Jin Huang*, Feixiong Cheng, Yun Tang*. In silico prediction of chemical mechanism of action via an improved network-based inference method. Br. J. Pharmacol., 2016, 173(23): 3372-3385.
  • Jie Li, Kecheng Lei, Zengrui Wu, Weihua Li, Guixia Liu, Jianwen Liu, Feixiong Cheng, Yun Tang*. Network-based identification of microRNAs as potential pharmacogenomic biomarkers for anticancer drugs. Oncotarget, 2016, 7(29): 45584-45596.
  • Junhao Li, Hanwen Du, Zengrui Wu, Haixia Su, Guixia Liu, Yun Tang*, Weihua Li*. Interactions of omeprazole-based analogues with cytochrome P450 2C19: a computational study. Mol. BioSyst., 2016, 12(6): 1913-1921.
  • Chen Zhang, Feixiong Cheng, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*. In silico Prediction of Drug Induced Liver Toxicity Using Substructure Pattern Recognition Method. Mol. Inform., 2016, 35(3-4): 136-144.
  • Zengrui Wu, Feixiong Cheng, Jie Li, Weihua Li, Guixia Liu, Yun Tang*. SDTNBI: an integrated network and chemoinformatics tool for systematic prediction of drug–target interactions and drug repositioning. Brief Bioinform., 2016, DOI: 10.1093/bib/bbw012.
  • Jianxin Cheng, Weihua Li, Guixia Liu, Weiliang Zhu, Yun Tang*. Computational insights into different inhibition modes of the κ-opioid receptor with antagonists LY2456302 and JDTic. RSC Adv., 2016, 6(17): 13626-13635.
  • Juan Zhang, Shikai Gu, Xianqiang Sun, Weihua Li, Yun Tang*, Guixia Liu*. Computational insight into conformational states of glucagon-like peptide-1 receptor (GLP-1R) and its binding mode with GLP-1. RSC Adv., 2016, 6(16): 13490-13497.
  • Chen Zhang, Yuan Zhou, Shikai Gu, Zengrui Wu, Wenjie Wu, Changming Liu, Kaidong Wang, Guixia Liu, Weihua Li, Philip W. Lee, Yun Tang*. In silico prediction of hERG potassium channel blockage by chemical category approaches. Toxicol. Res., 2016, 5(2): 570-582.
  • Junhao Li, Jinya Cai, Haixia Su, Hanwen Du, Juan Zhang, Shihui Ding, Guixia Liu, Yun Tang*, Weihua Li*. Effects of protein flexibility and active site water molecules on the prediction of sites of metabolism for cytochrome P450 2C19 substrates. Mol. BioSyst., 2016, 12(3): 868-878.

2015

  • Jinya Cai, Junhao Li, Juan Zhang, Shihui Ding, Guixia Liu, Weihua Li*, Yun Tang*. Computational insights into inhibitory mechanism of azole compounds against human aromatase. RSC Adv., 2015, 5(110): 90871-90880.
  • Xiao Li, Weihua Li, Guixia Liu, Xu Shen, Yun Tang*. Association between cigarette smoking and Parkinson's disease: A meta-analysis. Arch. Gerontol. Geriat., 2015, 61(3): 510-516.
  • Yongmin Yin, Congying Xu, Shikai Gu, Weihua Li, Guixia Liu*, Yun Tang*. Quantitative Regression Models for the Prediction of Chemical Properties by an Efficient Workflow. Mol. Inform., 2015, 34(10): 679-688.
  • Xiao Li, Zheng Du, Jie Wang, Zengrui Wu, Weihua Li, Guixia Liu, Xu Shen, Yun Tang*. In Silico Estimation of Chemical Carcinogenicity with Binary and Ternary Classification Methods. Mol. Inform., 2015, 34: 228-235.
  • Xianqiang Sun, Jianxin Cheng, Xu Wang, Yun Tang*, Hans Agren, Yaoquan Tu*. Residues remote from the binding pocket control the antagonist selectivity towards the corticotropin-releasing factor receptor-1. Scientific Reports, 2015, 5: 8066.
  • Weiqiang Lu, Feixiong Cheng, Jing Jiang, Chen Zhang, Xiaokang Deng, Zhongyu Xu, Shien Zou*, Xu Shen, Yun Tang*, Jin Huang*. FXR antagonism of NSAIDs contributes to drug-induced liver injury identified by systems pharmacology approach. Scientific Reports, 2015, 5: 8114.
  • Lu Sun, Chen Zhang, Yingjie Chen, Xiao Li, Shulin Zhuang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*. In silico prediction of chemical aquatic toxicity with chemical category approaches and substructural alerts. Toxicol. Res., 2015, 4: 452-463.
  • Lei Wang, Pei Si, Yayun Sheng, Yingjie Chen, Ping Wan, Xu Shen, Yun Tang, Lili Chen*, Weihua Li*. Discovery of New Non-Steroidal Farnesoid X Receptor Modulators Through 3D Shape Similarity Search and Structure-Based Virtual Screening. Chem. Biol. Drug Des., 2015, 85: 481-487.
  • Chen Zhang, Feixiong Cheng, Lu Sun, Shulin Zhuang, Weihua Li, Guixia Liu, Philip W. Lee*, Yun Tang*. In silico prediction of chemical toxicity on avian species using chemical category approaches. Chemosphere, 2015, 122: 280-287.

2014

  • Yingjie Chen, Feixiong Cheng, Lu Sun, Weihua Li, Guixia Liu, Yun Tang*. Computational models to predict endocrine-disrupting chemical binding with androgen or oestrogen receptors. Ecotox. Environ. Safe., 2014, 110: 280-287.
  • Yayun Sheng, Yingjie Chen, Lei Wang, Guixia Liu, Weihua Li*, Yun Tang*. Effects of protein flexibility on the site of metabolism prediction for CYP2A6 substrates. J. Mol. Graph. Model., 2014, 54: 90-99.
  • Xiao Li, Lei Chen, Feixiong Cheng, Zengrui Wu, Hanping Bian, Congying Xu, Weihua Li, Guixia Liu, Xu Shen, Yun Tang*. In Silico Prediction of Chemical Acute Oral Toxicity Using Multi-Classification Methods. J. Chem. Inf. Model., 2014, 54(4): 1061-1069.
  • Xianqiang Sun, Lei Chen, Yaozong Li, Weihua Li, Guixia Liu, Yaoquan Tu*, Yun Tang*. Structure-based ensemble-QSAR model: a novel approach to the study of the EGFR tyrosine kinase and its inhibitors. Acta Pharmacol. Sin., 2014, 35: 301–310.
  • Lei Chen, Dang Wu, Hanping Bian, Guanglin Kuang, Jing Jiang, Weihua Li, Guixia Liu, Shien Zou*, Jin Huang, Yun Tang*. Selective ligands of estrogen receptor β discovered using pharmacophore mapping and structure-based virtual screening. Acta Pharmacol. Sin., 2014, 35: 1333-1341.
  • Jie Li, Zengrui Wu, Feixiong Cheng, Weihua Li, Guixia Liu, Yun Tang*. Computational prediction of microRNA networks incorporating environmental toxicity and disease etiology. Scientific Reports, 2014, 4: 5576.

2013

  • Yanyan Chu, Weihua Li, Jianfeng Wang, Guixia Liu, Yun Tang*. Computational insights into the binding modes of Sr-Rex with cofactor NADH/NAD+ and operator DNA. J. Mol. Model., 2013, 19(8): 3143-3151.
  • Ruliang Xie, Qianfei Zhao, Tao Zhang, Jing Fang , Xiangdong Mei, Jun Ning*, Yun Tang*. Design, synthesis and biological evaluation of organophosphorous-homodimers as dual binding site acetylcholinesterase inhibitors. Bioorg. Med. Chem., 2013, 21(1): 278-282.
  • Rongwei Shi, Weihua Li, Guixia Liu, Yun Tang*. Catalytic Mechanism of Cytochrome P450 2D6 for 4-Hydroxylation of Aripiprazole: A QM/MM Study. Chinese J. Chem., 2013, 31(9): 1219-1227.
  • Hongwei Shi, Xiangui Huang, Guixia Liu*, Kunqian Yu, Congying Xu, Weihua Li, Bubing Zeng*, Yun Tang*. The role of benzoic acid in proline-catalyzed asymmetric michael addition: A density functional theory study. Int. J. Quantum. Chem., 2013, 113(9): 1339-1348.
  • Feixiong Cheng, Weihua Li, Zengrui Wu, Xichuan Wang, Chen Zhang, Jie Li, Guixia Liu and Yun Tang. Prediction of Polypharmacological Profiles of Drugs by the Integration of Chemical, Side Effects and Therapeutic Space. J. Chem. Inf. Model., 2013, 53(4): 753-762. (This paper is the 7th most assessed article of JCIM in May. 2013).
  • Feixiong Cheng, Weihua Li, Yadi Zhou, Jie Li, Jie Shen, Philip W. Lee, Yun Tang*. Prediction of Human Genes and Diseases Targeted by Xenobiotics Using Predictive Toxicogenomics-Derived Models (PTDMs). Mol. BioSyst, 2013, 9(6): 1316-1325.
  • Feixiong Cheng, Weihua Li, Xichuan Wang, Yadi Zhou, Zengrui Wu, Jie Shen and Yun Tang. Adverse Drug Events: Database Construction and In Silico Prediction. J. Chem. Inf. Model., 2013, 53(4): 744-752. (This paper is the 4th most assessed article of JCIM in May. 2013).
  • Feixiong Cheng, Weihua Li, Guixia Liu, Yun Tang*. In Silico ADMET Prediction: Recent Advances, Current Challenges and Future Trends. Curr Top Med Chem, 2013, 13(11): 1273-1289. (Invited Review)

2012

  • Guoping Hu, Xi Li, Yaozong Li, Xianqiang Sun, Guixia Liu, Weihua Li, Jin Huang*, Xu Shen, Yun Tang. Inhibitors of HIV-1 Integrase-Human LEDGF/p75 Interaction Identified from Natural Products via Virtual Screening. Chin. J. Chem., 2012, 30(12): 2752-2758. (Cover Paper)
  • Weihua Li, Jing Fu, Feixiong Cheng, Mingyue Zheng, Jian Zhang, Guixia Liu, and Yun Tang*. Unbinding pathways of GW4064 from human farnesoid X receptor as revealed by molecular dynamics simulations. J. Chem. Inf. Model., 2012, 52(11): 3043-3052.
  • Feixiong Cheng, Weihua Li, Yadi Zhou, Jie Shen, Zengrui Wu, Guixia Liu, Philip W. Lee, and Yun Tang*. admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties. J. Chem. Inf. Model., 2012, 52(11): 3099-3105. (This paper is the hot paper of JCIM in Dec. 2012).
  • Guoping Hu, Xi Li, Xianqiang Sun, Weiqiang Lu Guixia Liu, Jin Huang, Xu Shen and Yun Tang. Identification of old drugs as potential inhibitors of HIV-1 integrase-human LEDGF/p75 interaction via molecular docking. J. Mol. Model, 2012, 18: 4995-5003.
  • Guoping Hu, Xi Li, Xuan Zhang, Yaozong Li, Lei Ma, Liumeng Yang, Guixia Liu, Weihua Li, Jin Huang, Xu Shen, Lihong Hu, Yongtang Zheng and Yun Tang*. Discovery of Inhibitors to Block Interactions of HIV-1 Integrase with Human LEDGF/p75 via Structure-Based Virtual Screening and Bioassays. J. Med. Chem., 2012, 55: 10108-10117.
  • Congying Xu, Feixiong Cheng, Lei Chen, Zheng Du, Weihua Li, Guixia Liu, Philip W. Lee, and Yun Tang*. In Silico Prediction of Chemical Ames Mutagenicity. J. Chem. Inf. Model., 2012, 52(11): 2840-2847. (This paper is the 3th most assessed article of JCIM in Oct. 2012).
  • Feixiong Cheng, Yadi Zhou, Weihua Li, Guixia Liu and Yun Tang*. Prediction of Chemical-Protein Interactions Network with Weighted Network-based Inference Method. PLoS One, 2012, 7(7):e41064.
  • Deyan Wu, Fangfang Jin, Weiqiang Lu, Jin Zhu, Cui Li, Wei Wang, Yun Tang, Hualiang Jiang, Jin Huang, Guixia Liu, and Jian Li. Synthesis, Structure–Activity Relationship, and Pharmacophore Modeling Studies of Pyrazole-3-Carbohydrazone Derivatives as Dipeptidyl Peptidase IV Inhibitors. Chem. Biol. Drug. Des., 2012, 79: 897–906.
  • Qiong Deng, Xiaopeng He, Hongwei Shi, Baoqin Chen, Guixia Liu, Yun Tang, Yitao Long, Guorong Chen, and Kaixian Chen. Concise CuI-Catalyzed Azide-Alkyne 1,3-Dipolar Cycloaddition Reaction Ligation Remarkably Enhances the Corrosion Inhibitive Potency of Natural Amino Acids for Mild Steel in HCl. Ind. Eng. Chem. Res., 2012, 51, 7160-7169
  • Cui Li, Weiqiang Lu, Chunhua Lu, Wen Xiao,Xu Shen, Jin Huang, Guixia Liu*, Yun Tang*. Identification of diverse dipeptidyl peptidase IV inhibitors via structure-based virtual screening. J. Mol. Model., 2012, 18: 4033-4042.
  • Feixiong Cheng, Yadi Zhou, Jie Li, Weihua Li, Guixia Liu and Yun Tang*. Prediction of Chemical-Protein Interactions: Multitarget-QSAR versus Computational Chemogenomic Methods. Mol. BioSyst., 2012, 8:2373-2384.
  • Guoping Hu, Guanglin Kuang, Wen Xiao, Weihua Li, Guixia Liu, Yun Tang*. Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening. J. Chem. Inf. Model, 2012, 52(5): 1103-1113.
  • Jie Shen, Jing Jiang, Guanglin Kuang, Chengfang Tan, Guixia Liu, Jin Huang*, and Yun Tang*. Discovery and Structure-Activity Analysis of Selective Estrogen Receptor Modulators via Similarity-Based Virtual Screening. Euro. J. Med. Chem., 2012, 54:188-196.
  • Siyuan Li, Xianqiang Sun, Hongli Zhao, Yun Tang*, Minbo Lan*. Discovery of novel EGFR tyrosine kinase inhibitors by structure-based virtual screening. Bioorg. Med. Chem. Lett., 2012, 22(12):4004-4009.
  • Feixiong Cheng, Chuang Liu, Jing Jiang, Weiqiang Lu, Weihua Li, Guixia Liu, Weixing Zhou, Jin Huang, and Yun Tang*. Prediction of Drug-Target Interactions and Drug Repositioning via Network-Based Inference. PLoS Comput Biol, 2012, 8(5): e1002503.
  • Siyuan Li, Chunying Guo, Xianqiang Sun, Yaozong Li, Hongli Zhao, Dongmei Zhan, Minbo Lan*, Yun Tang*. Synthesis and biological evaluation of quinazoline and quinoline bearing 2,2,6,6-tetramethylpiperidine-N-oxyl as potential epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors and EPR bio-probe agents. Euro. J. Med. Chem., 2012, 49: 271-278.
  • Zhonghua Shen, Feixiong Cheng, You Xu, Jing Fu, Wen Xiao, Jie Shen, Guixia Liu, Weihua Li*, and Yun Tang*. Investigation of indazole unbinding pathways in CYP2E1 by molecular dynamics simulations. PLoS One, 2012, 7(3): e33500.
  • Feixiong Cheng, Yutaka Ikenaga, Yadi Zhou, Yue Yu, Weihua Li, Jie Shen, Zheng Du, Lei Chen, Congyin Xu, Guixia Liu, Philip W. Lee* and Yun Tang*. In Silico Assessment of Chemical Biodegradability. J. Chem. Inf. Model. 2012, 52(3): 655-669.
  • Guanglin Kuang, Guoping Hu, Xianqiang Sun, Weihua Li, Guixia Liu, Yun Tang*. In Silico Investigation of Interactions between Human Cannabinoid Receptor-1 and Its Antagonists. J. Mol. Model. 2012, 18(8): 3831-3845.
  • Qiong Deng, Hong-Wei Shi, Bao-Qin Chen, Xiao-Peng He, Guixia Liu, Yun Tang, Yi-Tao Long, Guo-Rong Chen. Novel triazolyl bis-amino acid derivatives readily synthesized via click chemistry as potential corrosion inhibitors for mild steel in HCl. Corros. Sci. 2012, 57: 220-227.

2011

  • Feixiong Cheng, Yue Yu, Yadi Zhou, Zhonghua Shen, Wen Xiao, Guixia Liu, Weihua Li*, Philip W. Lee, and Yun Tang*. Insights into Molecular Basis of Cytochrome P450 Inhibitory Promiscuity of Compounds. J. Chem. Inf. Model. 2011, 51(10): 2482-2495.(This paper is the 6th most assessed article of JCIM in Sep. 2011).
  • Cui Li, Xiao-Peng He, Yin-Jie Zhang, Zhen Li, Li-Xin Gao, Xiao-Xin Shi, Juan Xie, Jia Li, Guo-Rong Chen*, Yun Tang*. Click to a focused library of benzyl 6-triazolo(hydroxy)benzoic glucosides: Novel construction of PTP1B inhibitors on a sugar scaffold. Euro. J. Med. Chem. 2011,46:4212-4218.
  • Jing Zhao, Yan-Yan Chu, Ai-Tao Li, Xin Ju, Xu-Dong Kong, Jiang Pan, Yun Tang* and Jian-He Xu*. An Unusual (R)-Selective Epoxide Hydrolase with High Activity for Facile Preparation of Enantiopure Glycidyl Ethers. Adv. Synth. Catal. 2011, 353: 1510-1518.
  • Jing Fang, Jie Shen, Feixiong Cheng, Zhejun Xu, Guixia Liu, and Yun Tang*. Computational Insights into Ligand Selectivity of Estrogen Receprors from Pharmacophore Modeling. Mol. Inf. 2011, 30: 539-549.
  • You Xu, Zhonghua Shen, Jie Shen, Guixia Liu, Weihua Li*, and Yun Tang*. Computational insights into the different catalytic activities of CYP2A13 and CYP2A6 on NNK. J. Mol. Graph. Model. 2011, 30:1-9.
  • Feixiong Cheng, Yue Yu, Jie Shen, Lei Yang, Weihua Li*, Guixia Liu, Philip W. Lee, and Yun Tang*. Classification of Cytochrome P450 Inhibitors and non-Inhibitors using Combined Classifiers. J. Chem. Inf. Model., 2011, 51(5): 996-1011.(This paper is the 5th most assessed article of JCIM in May. 2011).
  • Cui Li, Jie Shen, Weihua Li, Chunhua Lu, Guixia Liu*, Yun Tang*. Possible Ligand Release Pathway of Dipeptidyl Peptidase IV Investigated by Molecular Dynamics Simulations. Proteins: Structure, Function and Bioinformatics. 2011, 79(6): 1800-1809.
  • Weihua Li, Jie Shen, Guixia Liu, Tang Yun*, Tyuji Hoshino*. Exploring coumarin egress channels in human cytochrome P450 2A6 by random acceleration and steered molecular dynamics simulations. Proteins 2011; 79(1): 271-281.
  • Cheng Feixiong, Shen Jie, Yu Yue, Li Weihua*, Liu Guixia, Philip W. Lee, Tang Yun*. In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods. Chemosphere 2011; 82(11): 1636-1643.
  • Chu Yanyan, Chen Xianjun, Yang Yi*, Tang Yun*. Identification of small molecular inhibitors for Ero1p by structure-based virtual screening. Bioorg. Med. Chem. Lett. 2011; 21(4): 1118-1121.
  • Sun Xianqiang, Li Yaozong, Li Weihua, Xu Zhejun, Tang Yun*. Computational investigation of interactions between human H2 receptor and its agonists. J. Mol. Graph. Modelling 2011; 29(5): 693-701.
  • Zheng Wenyun, Chu Yanyan, Yin Qin, Xu Lei, Yang Charles, Zhang Wenyao, Tang Yun*, Yang Yi*. Crucial role of the first CXXC motif of human QSOX 1b in protein thiol oxidation. J. Biochemistry 2011; 149(3): 293-300.
  • Jianxin Cheng, Guixia Liu*, Jing Zhang, Zhejun Xu and Yun Tang*, Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods, J Mol Model. 2011, 17: 477-493.
  • Chunhua Lu, Fangfang Jin, Cui Li, Weihua Li, Guixia Liu*, Yun Tang*. Insights into binding modes of 5-HT2c receptor antagonists with ligand-based and receptor-based methods. J Mol Model, 2011, 17(10): 2513-2523.

2010

  • Jie Shen, Chengfang Tan, Yanyan Zhang, Xi Li, Weihua Li, Jin Huang,*,Xu Shen and Yun Tang*, Discovery of Potent Ligands for Estrogen Receptor β by Structure-Based Virtual Screening. J. Med. Chem. (2010), 53, 5361-365.
  • Jie Shen, Feixiong Cheng, You Xu, Weihua Li,* and Yun Tang*, Estimation of ADME Properties with Substructure Pattern Recognition, J. Chem. Inf. Model. (2010), 50, 1034-041.
  • Yaozong Li, Jie Shen, Xianqiang Sun, Weihua Li, Guixia Liu, and Yun Tang*, Accuracy Assessment of Protein-Based Docking Programs against RNA Targets. J. Chem. Inf. Model (2010), 50, 1134-146.
  • Feixiong Cheng, Zhejun Xu, Liu Guixia and Yun Tang*, Insights into binding modes of adenosine A2B antagonists with ligand-based and receptor-based methods, Euro. J. Med. Chem. (2010) 45: 3459-3471.
  • Zhejun Xu, Feixiong Cheng, Chenxiao Da, Guixia Liu and Yun Tang*, Pharmacophore modeling of human adenosine receptor A2A antagonists, J. Mol .Model (2010), 16:1867-876.
  • Zhang Yinjie, He Xiaopeng, Li Cui, Li Zhen, Shi Detai, Gao Lixin, Qiu Beiying, Shi Xiaoxin, Tang Yun*, Li Jia*, Chen Guorong*. Triazole-linked benzylated glucosyl, galacotosyl and mannosyl monomers and dimmers as novel sugar scaffold-based PTP1B inhibitors. Chem. Lett. 2010; 39(12): 1261-1263.

2009

  • Yanyan Chu, Charles Yang, Xianjun Chen, Wenyun Zheng, Yi Yang* and Yun Tang,* Structure–function analysis of human protein Ero1-La, Biochem. Biophys. Res. Comm. 389 (2009) 645-50
  • Jie Shen, Weihua Li, Guixia Liu, Yun Tang and Hualiang Jiang, Computational Insights into the Mechanism of Ligand Unbinding and Selectivity of Estrogen Receptors, J. Phys. Chem. B, 2009, 113 (30), pp 10436-0444
  • Li WH, Ode H, Hoshino T*, Liu H, Tang Y*, Jiang HL. Reduced catalytic activity of P450 2A6 mutants with Coumarin: a computational investigation. J. Chem. Theory Comput. 2009; 5(5): 1411-1420.
  • Paz A, Xie Q, Greenblatt HM, Fu W, Tang Y, Silman I, Qiu ZB, Sussman JL*. The crystal structure of a complex of acetylcholinesterase with a bis-(-)-nor-meptazinol derivative reveals disruption of the catalytic triad. J. Med. Chem. 2009; 52(8): 2543-2549.

2008

  • Du L, Zhao YX, Chen J, Yang LM, Zheng YT, Tang Y*, Shen X*, Jiang HL. D77, one benzoic acid derivative, functions as a novel anti-HIV-1 inhibitor targeting the interaction between integrase and cellular LEDGF/p75. Biochem. Biophys. Res. Comm. 2008; 375(1): 139-144.
  • Yang YH, Rao R, Shen J, Tang Y, Fiskus W, Nechtman J, Atadja P, Bhalla K. Role of acetylation and extra-cellular location of heat shock protein 90alpha in tumor cell invasion. Cancer Res. 2008; 68(12): 4833-4842.
  • Shen J, Du YP, Zhao YX, Liu GX, Tang Y*. In silico prediction of blood-brain partitioning using a chemometric method called genetic algorithm based variable selection. QSAR Comb. Sci. 2008; 27(6): 704-717.
  • Zhao YX, Li WH, Zeng J, Liu GX, Tang Y*. Insights into the interactions between HIV-1 integrase and human LEDGF/p75 by molecular dynamics simulation and free energy calculation. Proteins 2008; 72(2): 635-645.
  • Li WH, Tang Y*, Liu H, Cheng JG, Zhu WL, Jiang HL. Probing ligand binding modes of human cytochrome P450 2J2 by homology modeling, molecular dynamics simulation, and flexible molecular docking. Proteins 2008; 71(2): 938-949.
  • Zeng J, Li WH, Zhao YX, Liu GX*, Tang Y*, Jiang HL. Insights into ligand selectivity in estrogen receptor isoforms: molecular dynamics simulations and binding free energy calculations. J. Phys. Chem. B 2008; 112(9): 2719-2726.
  • Du L, Shen LL, Yu ZG, Chen J, Guo YW*, Tang Y*, Shen X*, Jiang HL. Hyrtiosal, from the marine sponge Hyrtios erectus, inhibits HIV-1 integrase binding to viral DNA by a new inhibitor binding site. ChemMedChem 2008; 3(1): 173-180.

2007

  • Zhou YJ, Zhu LP, Tang Y*, Ye DY*. Structure-based 3D-QSAR studies on heteroarylpiperazine derivatives as 5-HT3 receptor antagonists. Eur. J. Med. Chem. 2007; 42(7): 977-984.
  • Zu L, Li H, Xie H, Wang J, Jiang W, Tang Y*, Wang W*. Synthesis of highly functionalized chiral cyclopentanes by catalytic enantio- and diastereoselective double Michael addition reactions. Angew. Chem. Int. Ed. 2007; 46(20): 3732-3734.

2006

  • Tang Y, Zhu WL, Chen KX, Jiang HL*. New technologies of computer-aided drug design: towards target identification and new chemical entity discovery. Drug Disc. Today: Technologies 2006; 3(3):307-313.
  • Kuang RR, Qian F, Li Z, Wei DZ*, Tang Y*. Action mechanisms and structure–activity relationships of PI3Kγ inhibitors on the enzyme: a molecular modeling study. Eur. J. Med. Chem. 2006; 41(4): 558-565.
  • Wang XH, Tang Y*, Xie Q, Qiu ZB*. QSAR study of 4-phenylpiperidine derivatives as mu opioid agonists by neural network method. Eur. J. Med. Chem. 2006; 41(2): 226-232.
  • Li W, Tang Y*, Zheng YL, Qiu ZB*. Molecular modeling and 3D-QSAR studies of indolomorphinan derivatives as kappa opioid antagonists. Bioorg. Med. Chem. 2006; 14(3): 601-610.