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2020

#1 2020

MetaADEDB 2

作者: 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 | 10

#2 2020

Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach

作者: Biting Wang, Zengrui Wu*, Jiye Wang, Weihua Li, Guixia Liu, Bo Zhang, Yun Tang*

期刊: BMC Complementary Med. Ther.

信息: 2020 | 20(1) | 322

#3 2020

Strategy for Efficient Discovery of Cocrystals via a Network-Based Recommendation Model

作者: Lulu Zheng, Bin Zhu, Zengrui Wu, Xiaoxue Fang, Minghuang Hong, Guixia Liu, Weihua Li, Guobin Ren*, Yun Tang*

期刊: Cryst. Growth Des.

信息: 2020 | 20(10) | 6820-6830

#4 2020

Dissecting the Structural Plasticity and Dynamics of Cytochrome P450 2B4 by Molecular Dynamics Simulations

作者: Junhao Li, Yang Zhou, Yun Tang, Weihua Li*, Yaoquan Tu*

期刊: J. Chem. Inf. Model.

信息: 2020 | 60(10) | 5026-5035

#5 2020

NetInfer: A Web Server for Prediction of Targets and Therapeutic and Adverse Effects via Network-Based Inference Methods

作者: Zengrui Wu, Yayuan Peng, Zhuohang Yu, Weihua Li, Guixia Liu, Yun Tang*

期刊: J. Chem. Inf. Model.

信息: 2020 | 60(8) | 3687-3691

#6 2020

In silico prediction of chemical neurotoxicity using machine learning

作者: Changsheng Jiang, Piaopiao Zhao, Weihua Li, Yun Tang*, Guixia Liu*

期刊: Toxicol. Res.

信息: 2020 | 9(3) | 164–172

#7 2020

Computational Insights into Molecular Activation and Positive Cooperative Mechanisms of FFAR1 Modulators

作者: Dan Teng, Jianhui Chen, Dongping Li, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*

期刊: J. Chem. Inf. Model.

信息: 2020 | 60(6) | 3214-3230

#8 2020

Drug repositioning by prediction of drug's anatomical therapeutic chemical code via network-based inference approaches

作者: Yayuan Peng, Manjiong Wang, Yixiang Xu, Zengrui Wu, Jiye Wang, Chao Zhang, Guixia Liu, Weihua Li, Jian Li*, Yun Tang*

期刊: Briefings Bioinf.

信息: 2020 | 22(2) | 2058–2072

#9 2020

In silico prediction of binding capacity and interaction forces of organic compounds with α- and β-cyclodextrins

作者: Peiwen Di, Jianhui Chen, Liping Liu, Weihua Li, Yun Tang*, Guixia Liu*

期刊: J. Mol. Liq.

信息: 2020 | Vol.302 | 112585

#10 2020

In Silico Prediction of Metabolic Epoxidation for Drug-like Molecules via Machine Learning Methods

作者: Jiajing Hu, Yingchun Cai, Weihua Li, Guixia Liu, Yun Tang*

期刊: Mol. Inf.

信息: 2020 | 39(8) | 1900178

#11 2020

Computational Insight into the Allosteric Activation Mechanism of Farnesoid X Receptor

作者: Yue Chen, Junhao Li, Zengrui Wu, Guixia Liu, Honglin Li, Yun Tang*, Weihua Li*

期刊: J. Chem. Inf. Model.

信息: 2020 | 60(3) | 1540-1550

#12 2020

Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery

作者: Hongbin Yang, Chaofeng Lou, Weihua Li, Guixia Liu, Yun Tang*

期刊: Chem. Res. Toxicol.

信息: 2020 | 33(6) | 1312-1322

#13 2020

Mechanistic Insights into the Regio- and Stereoselectivities of Testosterone and Dihydrotestosterone Hydroxylation Catalyzed by CYP3A4 and CYP19A1

作者: Junhao Li, Yun Tang, Weihua Li*, Yaoquan Tu*

期刊: Chem. - Eur. J.

信息: 2020 | 26(28) | 6214-6223

#14 2020

In Silico Prediction of Human Renal Clearance of Compounds Using Quantitative Structure-Pharmacokinetic Relationship Models

作者: Jianhui Chen, Hongbin Yang, Lan Zhu, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*

期刊: Chem. Res. Toxicol.

信息: 2020 | 33(2) | 640-650

2019

#1 2019

Design, synthesis and evaluation of diosgenin carbamate derivatives as multitarget anti-Alzheimer's disease agents

作者: Guixiang Yang, Yan Huang, Lulu Zheng, Li Zhang, Lin Su, Yuhang Wu, Jie Li, Licheng Zhou, Jin Huang, Yun Tang*, Rui Wang*, Lei Ma*

期刊: Eur. J. Med. Chem.

信息: 2019 | Vol.187 | 111913

#2 2019

Insights into the interaction mechanisms of estrogen-related receptor alpha (ERRα) with ligands via molecular dynamics simulations

作者: Dongping Li, Yingchun Cai, Dan Teng, Zengrui Wu, Weihua Li, Yun Tang*, Guixia Liu*

期刊: J. Biomol. Struct. Dyn.

信息: 2019 | 38(13) | 3867-3878

#3 2019

Prediction of the allergic mechanism of haptens via a reaction-substructure-compound-target-pathway network system

作者: Peiwen Di, Zengrui Wu, Hongbin Yang, Weihua Li, Yun Tang*, Guixia Liu*

期刊: Toxicol. Lett.

信息: 2019 | Vol.317 | 68-81

#4 2019

Design, synthesis and biological evaluation of chalcones as reversers of P-glycoprotein-mediated multidrug resistance

作者: Huanhuan Yin, Jingjing Dong, Yingchun Cai, Ximeng Shi, Hao Wang, Guixia Liu, Yun Tang*, Jianwen Liu*, Lei Ma*

期刊: Eur. J. Med. Chem.

信息: 2019 | Vol.180 | 350-366

#5 2019

A novel derivative of artemisinin inhibits cell proliferation and metastasis via down-regulation of cathepsin K in breast cancer

作者: Xiangyu Gu, Yayuan Peng, Yuyu Zhao, Xin Liang*, Yun Tang*, Jianwen Liu*

期刊: Eur. J. Pharmacol.

信息: 2019 | Vol.858 | 172382

#6 2019

Insights into mechanisms and severity of drug-induced liver injury via computational systems toxicology approach

作者: Yayuan Peng, Zengrui Wu*, Hongbin Yang, Yingchun Cai, Guixia Liu, Weihua Li, Yun Tang*

期刊: Toxicol. Lett.

信息: 2019 | Vol.312 | 22-33

#7 2019

Prediction of the skin sensitising potential and potency of compounds via mechanism-based binary and ternary classification models

作者: Peiwen Di, Yongmin Yin, Changsheng Jiang, Yingchun Cai, Weihua Li, Yun Tang*, Guixia Liu*

期刊: Toxicol. In Vitro

信息: 2019 | Vol.59 | 204-214

#8 2019

Insights into the antineoplastic mechanism of Chelidonium majus via systems pharmacology approach

作者: Xinzhe Xiao, Zehui Chen, Zengrui Wu, Tianduanyi Wang, Weihua Li, Guixia Liu, Bo Zhang*, Yun Tang*

期刊: Quant. Biol.

信息: 2019 | 7(1) | 42-53

#9 2019

In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models

作者: Lixia Sun, Hongbin Yang, Yingchun Cai, Weihua Li, Guixia Liu, Yun Tang*

期刊: J. Chem. Inf. Model.

信息: 2019 | 59(3) | 973-982

#10 2019

Computational insights into the interaction mechanisms of estrogen-related receptor alpha with endogenous ligand cholesterol

作者: Dongping Li, Yingchun Cai, Dan Teng, Weihua Li, Yun Tang*, Guixia Liu*

期刊: Chem. Biol. Drug Des.

信息: 2019 | 94(1) | 1316-1329

#11 2019

In silico prediction of chemical reproductive toxicity using machine learning

作者: Changsheng Jiang, Hongbin Yang, Peiwen Di, Weihua Li, Yun Tang*, Guixia Liu*

期刊: J. Appl. Toxicol.

信息: 2019 | 39(6) | 844-854

#12 2019

Computational insights into the different catalytic activities of CYP3A4 and CYP3A5 toward schisantherin E

作者: Yuhan Xue, Junhao Li, Zengrui Wu, Guixia Liu, Yun Tang, Weihua Li*

期刊: Chem. Biol. Drug Des.

信息: 2019 | 93(5) | 854–864

#13 2019

Computational Prediction of Site of Metabolism for UGT-Catalyzed Reactions

作者: Yingchun Cai, Hongbin Yang, Weihua Li, Guixia Liu, Philip W Lee, Yun Tang*

期刊: J. Chem. Inf. Model.

信息: 2019 | 59(3) | 1085-1095

发表论文

2020

MetaADEDB 2

Insights into the mechanism of Arnebia euchroma on leukemia via network pharmacology approach

Strategy for Efficient Discovery of Cocrystals via a Network-Based Recommendation Model

Dissecting the Structural Plasticity and Dynamics of Cytochrome P450 2B4 by Molecular Dynamics Simulations

NetInfer: A Web Server for Prediction of Targets and Therapeutic and Adverse Effects via Network-Based Inference Methods

In silico prediction of chemical neurotoxicity using machine learning

Computational Insights into Molecular Activation and Positive Cooperative Mechanisms of FFAR1 Modulators

Drug repositioning by prediction of drug's anatomical therapeutic chemical code via network-based inference approaches

In silico prediction of binding capacity and interaction forces of organic compounds with α- and β-cyclodextrins

In Silico Prediction of Metabolic Epoxidation for Drug-like Molecules via Machine Learning Methods

Computational Insight into the Allosteric Activation Mechanism of Farnesoid X Receptor

Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery

Mechanistic Insights into the Regio- and Stereoselectivities of Testosterone and Dihydrotestosterone Hydroxylation Catalyzed by CYP3A4 and CYP19A1

In Silico Prediction of Human Renal Clearance of Compounds Using Quantitative Structure-Pharmacokinetic Relationship Models

2019

Design, synthesis and evaluation of diosgenin carbamate derivatives as multitarget anti-Alzheimer's disease agents

Insights into the interaction mechanisms of estrogen-related receptor alpha (ERRα) with ligands via molecular dynamics simulations

Prediction of the allergic mechanism of haptens via a reaction-substructure-compound-target-pathway network system

Design, synthesis and biological evaluation of chalcones as reversers of P-glycoprotein-mediated multidrug resistance

A novel derivative of artemisinin inhibits cell proliferation and metastasis via down-regulation of cathepsin K in breast cancer

Insights into mechanisms and severity of drug-induced liver injury via computational systems toxicology approach

Prediction of the skin sensitising potential and potency of compounds via mechanism-based binary and ternary classification models

Insights into the antineoplastic mechanism of Chelidonium majus via systems pharmacology approach

In Silico Prediction of Endocrine Disrupting Chemicals Using Single-Label and Multilabel Models

Computational insights into the interaction mechanisms of estrogen-related receptor alpha with endogenous ligand cholesterol

In silico prediction of chemical reproductive toxicity using machine learning

Computational insights into the different catalytic activities of CYP3A4 and CYP3A5 toward schisantherin E

Computational Prediction of Site of Metabolism for UGT-Catalyzed Reactions

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