RASSE: A New Method for Structure-Based Drug Design. - Zhaowen Luo; Renxiao Wang; Luhua Lai (J. Chem. Inf. Comput. Sci., 1996)

A New Atom-Additive Method for Calculating Partition Coefficients. - Renxiao Wang; Ying Fu; Luhua Lai (J. Chem. Inf. Comput. Sci., 1997)

How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment. - Renxiao Wang; Shaomeng Wang (J. Chem. Inf. Comput. Sci., 2001)

Further development and validation of empirical scoring functions for structure-based binding affinity prediction. - Renxiao Wang; Luhua Lai; Shaomeng Wang (J. Comput. Aided Mol. Des., 2002)

An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein-Ligand Complexes. - Renxiao Wang; Yipin Lu; Xueliang Fang; Shaomeng Wang (J. Chem. Inf. Model., 2004)

Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge. - Tiejun Cheng; Yuan Zhao; Xun Li; Fu Lin; Yong Xu; Xing-long Zhang; Yan Li 051; Renxiao Wang; Luhua Lai (J. Chem. Inf. Model., 2007)

Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein-Ligand Complexes. - Yipin Lu; Renxiao Wang; Chao-Yie Yang; Shaomeng Wang (J. Chem. Inf. Model., 2007)

Automatic Perception of Organic Molecules Based on Essential Structural Information. - Yuan Zhao; Tiejun Cheng; Renxiao Wang (J. Chem. Inf. Model., 2007)

Comparative Assessment of Scoring Functions on a Diverse Test Set. - Tiejun Cheng; Xun Li; Yan Li 051; Zhihai Liu; Renxiao Wang (J. Chem. Inf. Model., 2009)

Interpretation of the Binding Affinities of PTP1B Inhibitors with the MM-GB/SA Method and the X-Score Scoring Function. - Xing-long Zhang; Xun Li; Renxiao Wang (J. Chem. Inf. Model., 2009)

A knowledge-guided strategy for improving the accuracy of scoring functions in binding affinity prediction. - Tiejun Cheng; Zhihai Liu; Renxiao Wang (BMC Bioinform., 2010)

Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes. - Xun Li; Yan Li 051; Tiejun Cheng; Zhihai Liu; Renxiao Wang (J. Comput. Chem., 2010)

Test MM-PB/SA on True Conformational Ensembles of Protein-Ligand Complexes. - Yan Li 051; Zhihai Liu; Renxiao Wang (J. Chem. Inf. Model., 2010)

Automatic Tailoring and Transplanting: A Practical Method that Makes Virtual Screening More Useful. - Yan Li 051; Yuan Zhao; Zhihai Liu; Renxiao Wang (J. Chem. Inf. Model., 2011)

Mining the Characteristic Interaction Patterns on Protein-Protein Binding Interfaces. - Yan Li 051; Zhihai Liu; Li Han; Chengke Li; Renxiao Wang (J. Chem. Inf. Model., 2013)

Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results. - Yan Li 051; Li Han; Zhihai Liu; Renxiao Wang (J. Chem. Inf. Model., 2014)

Comparative Assessment of Scoring Functions on an Updated Benchmark: 1. Compilation of the Test Set. - Yan Li 051; Zhihai Liu; Jie Li; Li Han; Jie Liu; Zhixiong Zhao; Renxiao Wang (J. Chem. Inf. Model., 2014)

PDB-wide collection of binding data: current status of the PDBbind database. - Zhihai Liu; Yan Li 051; Li Han; Jie Li; Jie Liu; Zhixiong Zhao; Wei Nie; Yuchen Liu; Renxiao Wang (Bioinform., 2015)

Classification of Current Scoring Functions. - Jie Liu; Renxiao Wang (J. Chem. Inf. Model., 2015)

Alloscore: a method for predicting allosteric ligand-protein interactions. - Shuai Li; Qiancheng Shen; Minyi Su; Xinyi Liu 003; Shaoyong Lu; Zhongjie Chen; Renxiao Wang; Jian Zhang 037 (Bioinform., 2016)

AutoT&T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization. - Yan Li 051; Zhixiong Zhao; Zhihai Liu; Minyi Su; Renxiao Wang (J. Chem. Inf. Model., 2016)

Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints. - Jie Liu; Minyi Su; Zhihai Liu; Jie Li; Yan Li 051; Renxiao Wang (BMC Bioinform., 2017)

Proposed Hydrogen-Bonding Index of Donor or Acceptor Reflecting Its Intrinsic Contribution to Hydrogen-Bonding Strength. - Suqing Zheng; Shaofang Xu; Guitao Wang; Qing Tang; Xiaonan Jiang; Zhanting Li; Yong Xu; Renxiao Wang; Fu Lin (J. Chem. Inf. Model., 2017)

TopP-S: Persistent homology-based multi-task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility. - Kedi Wu; Zhixiong Zhao; Renxiao Wang; Guo-Wei Wei 001 (J. Comput. Chem., 2018)

AlloFinder: a strategy for allosteric modulator discovery and allosterome analyses. - Min Huang; Kun Song 003; Xinyi Liu 003; Shaoyong Lu; Qiancheng Shen; Renxiao Wang; Jingze Gao; Yuanyuan Hong; Qian Li; Duan Ni; Jianrong Xu; Guoqiang Chen; et al. (Nucleic Acids Res., 2018)

Comparative Assessment of Scoring Functions: The CASF-2016 Update. - Minyi Su; Qifan Yang; Yu Du; Guoqin Feng; Zhihai Liu; Yan Li 051; Renxiao Wang (J. Chem. Inf. Model., 2019)

New Trends in Virtual Screening. - W. Patrick Walters; Renxiao Wang (J. Chem. Inf. Model., 2019)

Revisiting the Relationship Between Correlation Coefficient, Confidence Level, and Sample Size. - Qifan Yang; Minyi Su; Yan Li 051; Renxiao Wang (J. Chem. Inf. Model., 2019)

Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function Formulation. - Yan Li 051; Yingduo Gao; M. Katharine Holloway; Renxiao Wang (J. Chem. Inf. Model., 2020)

Fragment-Based Computational Method for Designing GPCR Ligands. - Yan Li 051; Yaping Sun; Yunpeng Song; Dongcheng Dai; Zhixiong Zhao; Qing Zhang; Wenge Zhong; Liaoyuan A. Hu; Yingli Ma; Xun Li; Renxiao Wang (J. Chem. Inf. Model., 2020)

Editorial: Method and Data Sharing and Reproducibility of Scientific Results. - Kenneth M. Merz Jr.; Rommie E. Amaro; Zoe Cournia; Matthias Rarey; Thereza A. Soares; Alexander Tropsha; Habibah A. Wahab; Renxiao Wang (J. Chem. Inf. Model., 2020)

Tapping on the Black Box: How Is the Scoring Power of a Machine-Learning Scoring Function Dependent on the Training Set? - Minyi Su; Guoqin Feng; Zhihai Liu; Yan Li 051; Renxiao Wang (J. Chem. Inf. Model., 2020)

Computational Chemistry in Asia. - Guo-Wei Wei 001; Thereza A. Soares; Habibah A. Wahab; Renxiao Wang (J. Chem. Inf. Model., 2021)

Analysis of the Binding Sites on BAX and the Mechanism of BAX Activators through Extensive Molecular Dynamics Simulations. - Guoqin Feng; Xiangying Zhang; Yan Li 051; Renxiao Wang (J. Chem. Inf. Model., 2022)

HydraMap v.2: Prediction of Hydration Sites and Desolvation Energy with Refined Statistical Potentials. - Yan Li 051; Zhe Zhang; Renxiao Wang (J. Chem. Inf. Model., 2023)

COMET:Combined Matrix for Elucidating Targets. - Haojie Wang; Zhe Zhang; Haotian Gao; Xiangying Zhang; Jingyuan Li; Zhihang Chen; Xinchong Chen; Yifei Qi; Yan Li 051; Renxiao Wang (CoRR, 2024)

PLANET: A Multi-objective Graph Neural Network Model for Protein-Ligand Binding Affinity Prediction. - Xiangying Zhang; Haotian Gao; Haojie Wang; Zhihang Chen; Zhe Zhang; Xinchong Chen; Yan Li 051; Yifei Qi; Renxiao Wang (J. Chem. Inf. Model., 2024)

ThermoSeek: An Integrated Web Resource for Sequence and Structural Analysis of Proteins from Thermophilic Species. - Zhihang Chen; Haojie Wang; Renxiao Wang; Yifei Qi (J. Chem. Inf. Model., 2025)

Computational Methods for Predicting Chemical Reactivity of Covalent Compounds. - Zhe Zhang; Ruyu Gao; Meiling Zhao; Xiangying Zhang; Haotian Gao; Yifei Qi; Renxiao Wang; Yan Li 051 (J. Chem. Inf. Model., 2025)