2025
5ERRα-Predictor: A Framework of Ensemble Models for Prediction of ERRα Binders, Antagonists, and Agonists Using Artificial Intelligence
作者:
Le Xiong, Jiahao Xu, Hongbo Yu, Weihua Li, Xinmin Li, Wenxiang Song, Jingwei Zhang, Yun Tang*, Guixia Liu*
期刊:
Journal of Chemical Information and Modeling
信息:
2025
| 65(13)
| 6809–6822
2024
4MedChatZH: A tuning LLM for traditional Chinese medicine consultations
作者:
Yang Tan, Zhixing Zhang, Mingchen Li, Fei Pan, Hao Duan, Zijie Huang, Hua Deng, Zhuohang Yu, Chen Yang, Guoyang Shen, Peng Qi, Chengyuan Yue, Yuxian Liu, Liang Hong, Huiqun Yu, Guisheng Fan, Yun Tang
期刊:
Computers in Biology and Medicine
信息:
2024
| Vol.172
| 108290
2022
16IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method
作者:
Chaofeng Lou, Hongbin Yang, Jiye Wang, Mengting Huang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang*
期刊:
Journal of Chemical Information and Modeling
信息:
2022
| 62(11)
| 2788–2799
2021
9In silico prediction of mitochondrial toxicity of chemicals using machine learning methods
作者:
Piaopiao Zhao, Yayuan Peng, Xuan Xu, Zhiyuan Wang, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*
期刊:
J. Appl. Toxicol.
信息:
2021
| Vol.DOI
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Assessment of CYP2C9 Structural Models for Site of Metabolism Prediction
作者:
Xiaoxiao Zhang, Minjie Xu, Zengrui Wu, Guixia Liu, Yun Tang, Weihua Li*
期刊:
ChemMedChem
信息:
2021
| Vol.DOI
| 10
Twin drug design, synthesis and evaluation of diosgenin derivatives as multitargeted agents for the treatment of vascular dementia
作者:
Guixiang Yang, Jiamin Sun, Lulu Zheng, Li Zhang, Jie Li, Haixian Gan, Yan Huang, Jin Huang, Xingxing Diao, Yun Tang*, Rui Wang*, Lei Ma*
期刊:
Bioorg. Med. Chem.
信息:
2021
| Vol.37
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Discovery of Natural Products Targeting NQO1 via an Approach Combining Network-Based Inference and Identification of Privileged Substructures
作者:
Zengrui Wu, Qiaohui Wang, Hongbin Yang, Jiye Wang, Weihua Li, Guixia Liu, Yi Yang, Yuzheng Zhao*, Yun Tang*
期刊:
J. Chem. Inf. Model.
信息:
2021
| 61(5)
| 2486-2498
2020
14MetaADEDB 2
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Zhuohang Yu, Zengrui Wu*, Weihua Li, Guixia Liu, Yun Tang*
期刊:
0: a comprehensive database on adverse drug events. Bioinformatics
信息:
2020
| Vol.DOI
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2019
132018
14Modified rivaroxaban microparticles for solid state properties improvement based on drug-protein/polymer supramolecular interactions
作者:
Ning Chen, Peiwen Di, Shangqi Ning, Wenjun Jiang, Qiufang Jing, Guobin Ren, Yan Liu, Yun Tang, Zhongyu Xu, Guixia Liu*, Fuzheng Ren*
期刊:
Powder Technol.
信息:
2018
| Vol.344
| 819–829
2017
14Insights into the molecular mechanisms of Polygonum multiflorum Thunb-induced liver injury: a computational systems toxicology approach
作者:
Yinyin Wang, Jie Li, Zengrui Wu, Bo Zhang, Hongbin Yang, Qin Wang, Yingchun Cai, Guixia Liu, Weihua Li, Yun Tang*
期刊:
Acta Pharmacol. Sin.
信息:
2017
| 38(5)
| 719-732
Quantitative and systems pharmacology 2
作者:
Zengrui Wu, Weiqiang Lu, Weiwei Yu, Tianduanyi Wang, Weihua Li, Guixia Liu, Hankun Zhang, Xiufeng Pang, Jin Huang, Mingyao Liu*, Feixiong Cheng*, Yun Tang*
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In silico polypharmacology of G protein-coupled receptor ligands via network-based approaches. Pharmacol. Res.
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2017
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Network pharmacological mechanisms of Vernonia anthelmintica (L
作者:
Jiye Wang, Hong Chen, Yinyin Wang, Xiaoqin Wang, Hanying Chen, Mei Zhang, Yun Tang*, Bo Zhang*
期刊:
) in the treatment of vitiligo: Isorhamnetin induction of melanogenesis via up-regulation of melanin-biosynthetic genes. BMC Syst. Biol.
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2017
| 11(1)
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2016
9SDTNBI: an integrated network and chemoinformatics tool for systematic prediction of drug–target interactions and drug repositioning
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Zengrui Wu, Feixiong Cheng, Jie Li, Weihua Li, Guixia Liu, Yun Tang*
期刊:
Brief Bioinform.
信息:
2016
| Vol.DOI
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2015
102014
62013
82012
19Novel triazolyl bis-amino acid derivatives readily synthesized via click chemistry as potential corrosion inhibitors for mild steel in HCl
作者:
Qiong Deng, Hong-Wei Shi, Bao-Qin Chen, Xiao-Peng He, Guixia Liu, Yun Tang, Yi-Tao Long, Guo-Rong Chen
期刊:
Corros. Sci.
信息:
2012
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In Silico Investigation of Interactions between Human Cannabinoid Receptor-1 and Its Antagonists
作者:
Guanglin Kuang, Guoping Hu, Xianqiang Sun, Weihua Li, Guixia Liu, Yun Tang*
期刊:
J. Mol. Model.
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2012
| 18(8)
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Lee* and Yun Tang*
作者:
Feixiong Cheng, Yutaka Ikenaga, Yadi Zhou, Yue Yu, Weihua Li, Jie Shen, Zheng Du, Lei Chen, Congyin Xu, Guixia Liu, Philip W
期刊:
In Silico Assessment of Chemical Biodegradability. J. Chem. Inf. Model.
信息:
2012
| 52(3)
| 655-669
Investigation of indazole unbinding pathways in CYP2E1 by molecular dynamics simulations
作者:
Zhonghua Shen, Feixiong Cheng, You Xu, Jing Fu, Wen Xiao, Jie Shen, Guixia Liu, Weihua Li*, and Yun Tang*
期刊:
PLoS One
信息:
2012
| 7(3)
| e33500
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
作者:
Siyuan Li, Chunying Guo, Xianqiang Sun, Yaozong Li, Hongli Zhao, Dongmei Zhan, Minbo Lan*, Yun Tang*
期刊:
Euro. J. Med. Chem.
信息:
2012
| Vol.49
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Discovery of novel EGFR tyrosine kinase inhibitors by structure-based virtual screening
作者:
Siyuan Li, Xianqiang Sun, Hongli Zhao, Yun Tang*, Minbo Lan*
期刊:
Bioorg. Med. Chem. Lett.
信息:
2012
| 22(12)
| 4004-4009
Discovery and Structure-Activity Analysis of Selective Estrogen Receptor Modulators via Similarity-Based Virtual Screening
作者:
Jie Shen, Jing Jiang, Guanglin Kuang, Chengfang Tan, Guixia Liu, Jin Huang*, and Yun Tang*
期刊:
Euro. J. Med. Chem.
信息:
2012
| Vol.54
| 188-196
Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening
作者:
Guoping Hu, Guanglin Kuang, Wen Xiao, Weihua Li, Guixia Liu, Yun Tang*
期刊:
J. Chem. Inf. Model
信息:
2012
| 52(5)
| 1103-1113
Identification of diverse dipeptidyl peptidase IV inhibitors via structure-based virtual screening
作者:
Cui Li, Weiqiang Lu, Chunhua Lu, Wen Xiao,Xu Shen, Jin Huang, Guixia Liu*, Yun Tang*
期刊:
J. Mol. Model.
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2012
| Vol.18
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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
作者:
Qiong Deng, Xiaopeng He, Hongwei Shi, Baoqin Chen, Guixia Liu, Yun Tang, Yitao Long, Guorong Chen, and Kaixian Chen
期刊:
Ind. Eng. Chem. Res.
信息:
2012
| Vol.51
| 7160-7169
Synthesis, Structure–Activity Relationship, and Pharmacophore Modeling Studies of Pyrazole-3-Carbohydrazone Derivatives as Dipeptidyl Peptidase IV Inhibitors
作者:
Deyan Wu, Fangfang Jin, Weiqiang Lu, Jin Zhu, Cui Li, Wei Wang, Yun Tang, Hualiang Jiang, Jin Huang, Guixia Liu, and Jian Li
期刊:
Chem. Biol. Drug. Des.
信息:
2012
| Vol.79
| 897-906
Discovery of Inhibitors to Block Interactions of HIV-1 Integrase with Human LEDGF/p75 via Structure-Based Virtual Screening and Bioassays
作者:
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*
期刊:
J. Med. Chem.
信息:
2012
| Vol.55
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Identification of old drugs as potential inhibitors of HIV-1 integrase-human LEDGF/p75 interaction via molecular docking
作者:
Guoping Hu, Xi Li, Xianqiang Sun, Weiqiang Lu Guixia Liu, Jin Huang, Xu Shen and Yun Tang
期刊:
J. Mol. Model
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2012
| Vol.18
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2011
13Insights into binding modes of 5-HT2c receptor antagonists with ligand-based and receptor-based methods
作者:
Chunhua Lu, Fangfang Jin, Cui Li, Weihua Li, Guixia Liu*, Yun Tang*
期刊:
J Mol Model
信息:
2011
| 17(10)
| 2513-2523
Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods
作者:
Jianxin Cheng, Guixia Liu*, Jing Zhang, Zhejun Xu and Yun Tang*
期刊:
J Mol Model.
信息:
2011
| Vol.17
| 477-493
Crucial role of the first CXXC motif of human QSOX 1b in protein thiol oxidation
作者:
Zheng Wenyun, Chu Yanyan, Yin Qin, Xu Lei, Yang Charles, Zhang Wenyao, Tang Yun*, Yang Yi*
期刊:
J. Biochemistry
信息:
2011
| 149(3)
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Computational investigation of interactions between human H2 receptor and its agonists
作者:
Sun Xianqiang, Li Yaozong, Li Weihua, Xu Zhejun, Tang Yun*
期刊:
J. Mol. Graph. Modelling
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2011
| 29(5)
| 693-701
Identification of small molecular inhibitors for Ero1p by structure-based virtual screening
作者:
Chu Yanyan, Chen Xianjun, Yang Yi*, Tang Yun*
期刊:
Bioorg. Med. Chem. Lett.
信息:
2011
| 21(4)
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Lee, Tang Yun*
作者:
Cheng Feixiong, Shen Jie, Yu Yue, Li Weihua*, Liu Guixia, Philip W
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In silico prediction of Tetrahymena pyriformis toxicity for diverse industrial chemicals with substructure pattern recognition and machine learning methods. Chemosphere
信息:
2011
| 82(11)
| 1636-1643
Exploring coumarin egress channels in human cytochrome P450 2A6 by random acceleration and steered molecular dynamics simulations
作者:
Weihua Li, Jie Shen, Guixia Liu, Tang Yun*, Tyuji Hoshino*
期刊:
Proteins
信息:
2011
| 79(1)
| 271-281
Possible Ligand Release Pathway of Dipeptidyl Peptidase IV Investigated by Molecular Dynamics Simulations
作者:
Cui Li, Jie Shen, Weihua Li, Chunhua Lu, Guixia Liu*, Yun Tang*
期刊:
Proteins: Structure, Function and Bioinformatics.
信息:
2011
| 79(6)
| 1800-1809
Lee, and Yun Tang*
作者:
Feixiong Cheng, Yue Yu, Jie Shen, Lei Yang, Weihua Li*, Guixia Liu, Philip W
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Classification of Cytochrome P450 Inhibitors and non-Inhibitors using Combined Classifiers. J. Chem. Inf. Model.
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2011
| 51(5)
| 996-1011
Computational insights into the different catalytic activities of CYP2A13 and CYP2A6 on NNK
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You Xu, Zhonghua Shen, Jie Shen, Guixia Liu, Weihua Li*, and Yun Tang*
期刊:
J. Mol. Graph. Model.
信息:
2011
| Vol.30
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Computational Insights into Ligand Selectivity of Estrogen Receprors from Pharmacophore Modeling
作者:
Jing Fang, Jie Shen, Feixiong Cheng, Zhejun Xu, Guixia Liu, and Yun Tang*
期刊:
Mol. Inf.
信息:
2011
| Vol.30
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An Unusual (R)-Selective Epoxide Hydrolase with High Activity for Facile Preparation of Enantiopure Glycidyl Ethers
作者:
Jing Zhao, Yan-Yan Chu, Ai-Tao Li, Xin Ju, Xu-Dong Kong, Jiang Pan, Yun Tang* and Jian-He Xu*
期刊:
Adv. Synth. Catal.
信息:
2011
| Vol.353
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Click to a focused library of benzyl 6-triazolo(hydroxy)benzoic glucosides: Novel construction of PTP1B inhibitors on a sugar scaffold
作者:
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*
期刊:
Euro. J. Med. Chem.
信息:
2011
| Vol.46
| 4212-4218
2010
6Triazole-linked benzylated glucosyl, galacotosyl and mannosyl monomers and dimmers as novel sugar scaffold-based PTP1B inhibitors
作者:
Zhang Yinjie, He Xiaopeng, Li Cui, Li Zhen, Shi Detai, Gao Lixin, Qiu Beiying, Shi Xiaoxin, Tang Yun*, Li Jia*, Chen Guorong*
期刊:
Chem. Lett.
信息:
2010
| 39(12)
| 1261-1263
Pharmacophore modeling of human adenosine receptor A2A antagonists
作者:
Zhejun Xu, Feixiong Cheng, Chenxiao Da, Guixia Liu and Yun Tang*
期刊:
J. Mol .Model
信息:
2010
| Vol.16
| 1867-1876
Insights into binding modes of adenosine A2B antagonists with ligand-based and receptor-based methods
作者:
Feixiong Cheng, Zhejun Xu, Liu Guixia and Yun Tang*
期刊:
Euro. J. Med. Chem.
信息:
2010
| Vol.45
| 3459-3471
Accuracy Assessment of Protein-Based Docking Programs against RNA Targets
作者:
Yaozong Li, Jie Shen, Xianqiang Sun, Weihua Li, Guixia Liu, and Yun Tang*
期刊:
J. Chem. Inf. Model
信息:
2010
| Vol.50
| 1134-146
Estimation of ADME Properties with Substructure Pattern Recognition
作者:
Jie Shen, Feixiong Cheng, You Xu, Weihua Li,* and Yun Tang*
期刊:
J. Chem. Inf. Model.
信息:
2010
| Vol.50
| 1034-041
Discovery of Potent Ligands for Estrogen Receptor β by Structure-Based Virtual Screening
作者:
Jie Shen, Chengfang Tan, Yanyan Zhang, Xi Li, Weihua Li, Jin Huang,,Xu Shen and Yun Tang
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J. Med. Chem.
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2010
| Vol.53
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2009
4The crystal structure of a complex of acetylcholinesterase with a bis-(-)-nor-meptazinol derivative reveals disruption of the catalytic triad
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Paz A, Xie Q, Greenblatt HM, Fu W, Tang Y, Silman I, Qiu ZB, Sussman JL*
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J. Med. Chem.
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2009
| 52(8)
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Reduced catalytic activity of P450 2A6 mutants with Coumarin: a computational investigation
作者:
Li WH, Ode H, Hoshino T*, Liu H, Tang Y*, Jiang HL
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J. Chem. Theory Comput.
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2009
| 5(5)
| 1411-1420
Computational Insights into the Mechanism of Ligand Unbinding and Selectivity of Estrogen Receptors
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Jie Shen, Weihua Li, Guixia Liu, Yun Tang and Hualiang Jiang
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J. Phys. Chem. B
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2009
| 113(30)
| 10436-0444
Structure–function analysis of human protein Ero1-La
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Yanyan Chu, Charles Yang, Xianjun Chen, Wenyun Zheng, Yi Yang* and Yun Tang,*
期刊:
Biochem. Biophys. Res. Comm.
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2009
| Vol.389
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2008
7Hyrtiosal, from the marine sponge Hyrtios erectus, inhibits HIV-1 integrase binding to viral DNA by a new inhibitor binding site
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Du L, Shen LL, Yu ZG, Chen J, Guo YW*, Tang Y*, Shen X*, Jiang HL
期刊:
ChemMedChem
信息:
2008
| 3(1)
| 173-180
Insights into ligand selectivity in estrogen receptor isoforms: molecular dynamics simulations and binding free energy calculations
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Zeng J, Li WH, Zhao YX, Liu GX*, Tang Y*, Jiang HL
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J. Phys. Chem. B
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2008
| 112(9)
| 2719-2726
Probing ligand binding modes of human cytochrome P450 2J2 by homology modeling, molecular dynamics simulation, and flexible molecular docking
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Li WH, Tang Y*, Liu H, Cheng JG, Zhu WL, Jiang HL
期刊:
Proteins
信息:
2008
| 71(2)
| 938-949
Insights into the interactions between HIV-1 integrase and human LEDGF/p75 by molecular dynamics simulation and free energy calculation
作者:
Zhao YX, Li WH, Zeng J, Liu GX, Tang Y*
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Proteins
信息:
2008
| 72(2)
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In silico prediction of blood-brain partitioning using a chemometric method called genetic algorithm based variable selection
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Shen J, Du YP, Zhao YX, Liu GX, Tang Y*
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QSAR Comb. Sci.
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2008
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Role of acetylation and extra-cellular location of heat shock protein 90alpha in tumor cell invasion
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Yang YH, Rao R, Shen J, Tang Y, Fiskus W, Nechtman J, Atadja P, Bhalla K
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Cancer Res.
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2008
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D77, one benzoic acid derivative, functions as a novel anti-HIV-1 inhibitor targeting the interaction between integrase and cellular LEDGF/p75
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Du L, Zhao YX, Chen J, Yang LM, Zheng YT, Tang Y*, Shen X*, Jiang HL
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Biochem. Biophys. Res. Comm.
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2008
| 375(1)
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2007
2Synthesis of highly functionalized chiral cyclopentanes by catalytic enantio- and diastereoselective double Michael addition reactions
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Zu L, Li H, Xie H, Wang J, Jiang W, Tang Y*, Wang W*
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Angew. Chem. Int. Ed.
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2007
| 46(20)
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Structure-based 3D-QSAR studies on heteroarylpiperazine derivatives as 5-HT3 receptor antagonists
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Zhou YJ, Zhu LP, Tang Y*, Ye DY*
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Eur. J. Med. Chem.
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2007
| 42(7)
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2006
4Molecular modeling and 3D-QSAR studies of indolomorphinan derivatives as kappa opioid antagonists
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Li W, Tang Y*, Zheng YL, Qiu ZB*
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Bioorg. Med. Chem.
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2006
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QSAR study of 4-phenylpiperidine derivatives as mu opioid agonists by neural network method
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Wang XH, Tang Y*, Xie Q, Qiu ZB*
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Eur. J. Med. Chem.
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2006
| 41(2)
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Action mechanisms and structure–activity relationships of PI3Kγ inhibitors on the enzyme: a molecular modeling study
作者:
Kuang RR, Qian F, Li Z, Wei DZ*, Tang Y*
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Eur. J. Med. Chem.
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2006
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New technologies of computer-aided drug design: towards target identification and new chemical entity discovery
作者:
Tang Y, Zhu WL, Chen KX, Jiang HL*
期刊:
Drug Disc. Today: Technologies
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2006
| 3(3)
| 307-313