Weihua Li

Publication Activity (10 Years)

Years Active: 2010-2024
Publications (10 Years): 37

Top Topics

Molecular Dynamics

Top Venues

J. Chem. Inf. Model.

Briefings Bioinform.

J. Cheminformatics

Comput. Biol. Medicine

Publications

Yaxin Gu, Yimeng Wang, Keyun Zhu, Weihua Li, Guixia Liu, Yun Tang
DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles. J. Cheminformatics 16 (1) (2024)
Yimeng Wang, Xinxin Yu, Yaxin Gu, Weihua Li, Keyun Zhu, Long Chen, Yun Tang, Guixia Liu
XGraphCDS: An explainable deep learning model for predicting drug sensitivity from gene pathways and chemical structures. Comput. Biol. Medicine 168 (2024)
Keyun Zhu, Mengting Huang, Yimeng Wang, Yaxin Gu, Weihua Li, Guixia Liu, Yun Tang
prediction of drug metabolites based on deep language models with prompt engineering. Briefings Bioinform. 25 (5) (2024)
Yanjun Feng, Changda Gong, Jieyu Zhu, Guixia Liu, Yun Tang, Weihua Li
Unraveling the Ligand-Binding Sites of CYP3A4 by Molecular Dynamics Simulations with Solvent Probes. J. Chem. Inf. Model. 64 (8) (2024)
Zhuohang Yu, Zengrui Wu, Ze Wang, Yimeng Wang, Moran Zhou, Weihua Li, Guixia Liu, Yun Tang
Network-Based Methods and Their Applications in Drug Discovery. J. Chem. Inf. Model. 64 (1) (2024)
Zhuohang Yu, Zengrui Wu, Moran Zhou, Long Chen, Weihua Li, Guixia Liu, Yun Tang
mtADENet: A novel interpretable method integrating multiple types of network-based inference approaches for prediction of adverse drug events. Comput. Biol. Medicine 168 (2024)
Yanjun Feng, Changda Gong, Jieyu Zhu, Guixia Liu, Yun Tang, Weihua Li
Prediction of Sites of Metabolism of CYP3A4 Substrates Utilizing Docking-Derived Geometric Features. J. Chem. Inf. Model. 63 (13) (2023)
Lulu Zheng, Bin Zhu, Zengrui Wu, Mei Guo, Jinyao Chen, Minghuang Hong, Guixia Liu, Weihua Li, Guobin Ren, Yun Tang
Pharmaceutical Cocrystal Discovery via 3D-SMINBR: A New Network Recommendation Tool Augmented by 3D Molecular Conformations. J. Chem. Inf. Model. 63 (14) (2023)
Moran Zhou, Jiamin Sun, Zhuohang Yu, Zengrui Wu, Weihua Li, Guixia Liu, Lei Ma, Rui Wang, Yun Tang
Investigation of Anti-Alzheimer's Mechanisms of Sarsasapogenin Derivatives by Network-Based Combining Structure-Based Methods. J. Chem. Inf. Model. 63 (9) (2023)
Yimeng Wang, Mengting Huang, Hua Deng, Weihua Li, Zengrui Wu, Yun Tang, Guixia Liu
Identification of vital chemical information via visualization of graph neural networks. Briefings Bioinform. 24 (1) (2023)
Chaofeng Lou, Hongbin Yang, Hua Deng, Mengting Huang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang
Chemical rules for optimization of chemical mutagenicity via matched molecular pairs analysis and machine learning methods. J. Cheminformatics 15 (1) (2023)
Hua Deng, Meng Ding, Yimeng Wang, Weihua Li, Guixia Liu, Yun Tang
ACP-MLC: A two-level prediction engine for identification of anticancer peptides and multi-label classification of their functional types. Comput. Biol. Medicine 158 (2023)
Dongping Li, Kexin Jiang, Dan Teng, Zengrui Wu, Weihua Li, Yun Tang, Rui Wang, Guixia Liu
Discovery of New Estrogen-Related Receptor α Agonists via a Combination Strategy Based on Shape Screening and Ensemble Docking. J. Chem. Inf. Model. 62 (3) (2022)
Zhuohang Yu, Zengrui Wu, Weihua Li, Guixia Liu, Yun Tang
ADENet: a novel network-based inference method for prediction of drug adverse events. Briefings Bioinform. 23 (2) (2022)
Yimeng Wang, Yaxin Gu, Chaofeng Lou, Yuning Gong, Zengrui Wu, Weihua Li, Yun Tang, Guixia Liu
A multitask GNN-based interpretable model for discovery of selective JAK inhibitors. J. Cheminformatics 14 (1) (2022)
Chaofeng Lou, Hongbin Yang, Jiye Wang, Mengting Huang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang
IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep Learning Method. J. Chem. Inf. Model. 62 (11) (2022)
Mengting Huang, Chaofeng Lou, Zengrui Wu, Weihua Li, Philip W. Lee, Yun Tang, Guixia Liu
In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network. J. Cheminformatics 14 (1) (2022)
Jiye Wang, Chaofeng Lou, Guixia Liu, Weihua Li, Zengrui Wu, Yun Tang
Profiling prediction of nuclear receptor modulators with multi-task deep learning methods: toward the virtual screening. Briefings Bioinform. 23 (5) (2022)
Lulu Zheng, Bin Zhu, Zengrui Wu, Fang Liang, Minghuang Hong, Guixia Liu, Weihua Li, Guobin Ren, Yun Tang
SMINBR: An Integrated Network and Chemoinformatics Tool Specialized for Prediction of Two-Component Crystal Formation. J. Chem. Inf. Model. 61 (9) (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. 61 (5) (2021)
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. 61 (5) (2021)
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 Bioinform. 22 (2) (2021)
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. 61 (5) (2021)
Zhuohang Yu, Zengrui Wu, Weihua Li, Guixia Liu, Yun Tang
MetaADEDB 2.0: a comprehensive database on adverse drug events. Bioinform. 37 (15) (2021)
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. 60 (10) (2020)
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. 60 (8) (2020)
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. 60 (6) (2020)
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. 60 (3) (2020)
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. 59 (3) (2019)
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. 59 (11) (2019)
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. 59 (3) (2019)
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. 7 (1) (2019)
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. Bioinform. 35 (6) (2019)
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. 58 (6) (2018)
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. 58 (10) (2018)
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. Briefings Bioinform. 18 (2) (2017)
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. 57 (3) (2017)
Xiao Li, Lei Chen, Feixiong Cheng, Zengrui Wu, Hanping Bian, Congying Xu, Weihua Li, Guixia Liu, Xu Shen, Yun Tang
Prediction of Chemical Acute Oral Toxicity Using Multi-Classification Methods. J. Chem. Inf. Model. 54 (4) (2014)
Feixiong Cheng, Weihua Li, Xichuan Wang, Yadi Zhou, Zengrui Wu, Jie Shen, Yun Tang
Adverse Drug Events: Database Construction and in Silico Prediction. J. Chem. Inf. Model. 53 (4) (2013)
Feixiong Cheng, Weihua Li, Zengrui Wu, Xichuan Wang, Chen Zhang, Jie Li, Guixia Liu, Yun Tang
Prediction of Polypharmacological Profiles of Drugs by the Integration of Chemical, Side Effect, and Therapeutic Space. J. Chem. Inf. Model. 53 (4) (2013)
Ting Shi, Yuhui Han, Weihua Li, Yanlong Zhao, Yaqin Liu, Zhimin Huang, Shaoyong Lu, Jian Zhang
Exploring the Desumoylation Process of SENP1: A Study Combined MD Simulations with QM/MM Calculations on SENP1-SUMO1-RanGAP1. J. Chem. Inf. Model. 53 (9) (2013)
Feixiong Cheng, Weihua Li, Yadi Zhou, Jie Shen, Zengrui Wu, Guixia Liu, Philip W. Lee, Yun Tang
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties. J. Chem. Inf. Model. 52 (11) (2012)
Feixiong Cheng, Chuang Liu, Jing Jiang, Weiqiang Lu, Weihua Li, Guixia Liu, Wei-Xing Zhou, Jin Huang, Yun Tang
Prediction of Drug-Target Interactions and Drug Repositioning via Network-Based Inference. PLoS Comput. Biol. 8 (5) (2012)
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. 52 (5) (2012)
Feixiong Cheng, Yutaka Ikenaga, Yadi Zhou, Yue Yu, Weihua Li, Jie Shen, Zheng Du, Lei Chen, Congying Xu, Guixia Liu, Philip W. Lee, Yun Tang
In Silico Assessment of Chemical Biodegradability. J. Chem. Inf. Model. 52 (3) (2012)
Weihua Li, Jing Fu, Feixiong Cheng, Mingyue Zheng, Jian Zhang, Guixia Liu, Yun Tang
Unbinding Pathways of GW4064 from Human Farnesoid X Receptor As Revealed by Molecular Dynamics Simulations. J. Chem. Inf. Model. 52 (11) (2012)
Congying Xu, Feixiong Cheng, Lei Chen, Zheng Du, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang
In silico Prediction of Chemical Ames Mutagenicity. J. Chem. Inf. Model. 52 (11) (2012)
Feixiong Cheng, Yue Yu, Yadi Zhou, Zhonghua Shen, Wen Xiao, Guixia Liu, Weihua Li, Philip W. Lee, Yun Tang
Insights into Molecular Basis of Cytochrome P450 Inhibitory Promiscuity of Compounds. J. Chem. Inf. Model. 51 (10) (2011)
Feixiong Cheng, Yue Yu, Jie Shen, Lei Yang, Weihua Li, Guixia Liu, Philip W. Lee, Yun Tang
Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers. J. Chem. Inf. Model. 51 (5) (2011)
Zhimin Huang, Liang Zhu, Yan Cao, Geng Wu, Xinyi Liu, Yingyi Chen, Qi Wang, Ting Shi, Yaxue Zhao, Yuefei Wang, Weihua Li, Yixue Li, Haifeng Chen, Guoqiang Chen, Jian Zhang
ASD: a comprehensive database of allosteric proteins and modulators. Nucleic Acids Res. 39 (Database-Issue) (2011)
Jie Shen, Feixiong Cheng, You Xu, Weihua Li, Yun Tang
Estimation of ADME Properties with Substructure Pattern Recognition. J. Chem. Inf. Model. 50 (6) (2010)
Yaozong Li, Jie Shen, Xianqiang Sun, Weihua Li, Guixia Liu, Yun Tang
Accuracy Assessment of Protein-Based Docking Programs against RNA Targets. J. Chem. Inf. Model. 50 (6) (2010)