Differentiation of AmpC beta-lactamase binders vs. decoys using classification k NN QSAR modeling and application of the QSAR classifier to virtual screening. - Jui-Hua Hsieh; Xiang S. Wang; Denise G. Teotico; Alexander Golbraikh; Alexander Tropsha (J. Comput. Aided Mol. Des., 2008)

Combinatorial QSAR Modeling of Specificity and Subtype Selectivity of Ligands Binding to Serotonin Receptors 5HT1E and 5HT1F. - Xiang S. Wang; Hao Tang; Alexander Golbraikh; Alexander Tropsha (J. Chem. Inf. Model., 2008)

Novel Inhibitors of Human Histone Deacetylase (HDAC) Identified by QSAR Modeling of Known Inhibitors, Virtual Screening, and Experimental Validation. - Hao Tang; Xiang S. Wang; Xi-Ping Huang; Bryan L. Roth; Kyle V. Butler; Alan P. Kozikowski; Mira Jung; Alexander Tropsha (J. Chem. Inf. Model., 2009)

Cheminformatics Meets Molecular Mechanics: A Combined Application of Knowledge-Based Pose Scoring and Physical Force Field-Based Hit Scoring Functions Improves the Accuracy of Structure-Based Virtual Screening. - Jui-Hua Hsieh; Shuangye Yin; Xiang S. Wang; Shubin Liu; Nikolay V. Dokholyan; Alexander Tropsha (J. Chem. Inf. Model., 2012)

Application of Quantitative Structure-Activity Relationship Models of 5-HT1A Receptor Binding to Virtual Screening Identifies Novel and Potent 5-HT1A Ligands. - Man Luo 002; Xiang Simon Wang; Bryan L. Roth; Alexander Golbraikh; Alexander Tropsha (J. Chem. Inf. Model., 2014)

An Unbiased Method To Build Benchmarking Sets for Ligand-Based Virtual Screening and its Application To GPCRs. - Jie Xia; Hongwei Jin; Zhenming Liu; Liang Ren Zhang; Xiang Simon Wang (J. Chem. Inf. Model., 2014)

Comparative Modeling and Benchmarking Data Sets for Human Histone Deacetylases and Sirtuin Families. - Jie Xia; Ermias Lemma Tilahun; Eyob Hailu Kebede; Terry-Elinor Reid; Liang Ren Zhang; Xiang Simon Wang (J. Chem. Inf. Model., 2015)

The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening. - Jie Xia; Jui-Hua Hsieh; Huabin Hu; Song Wu; Xiang Simon Wang (J. Chem. Inf. Model., 2017)

Maximal Unbiased Benchmarking Data Sets for Human Chemokine Receptors and Comparative Analysis. - Jie Xia; Terry-Elinor Reid; Song Wu; Liangren Zhang; Xiang Simon Wang (J. Chem. Inf. Model., 2018)

Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists. - Jie Xia; Zhenyi Wang; Yi Huan; Wenjie Xue; Xing Wang; Yuxi Wang; Zhenming Liu; Jui-Hua Hsieh; Liangren Zhang; Song Wu; Zhufang Shen; Hongmin Zhang; et al. (J. Chem. Inf. Model., 2020)

Deep reinforcement learning enables better bias control in benchmark for virtual screening. - Tao Shen; Shan Li; Xiang Simon Wang; Dongmei Wang; Song Wu; Jie Xia; Liangren Zhang (Comput. Biol. Medicine, 2024)

Structural studies of Parvoviridae capsid assembly and evolution: implications for novel AAV vector design. - Heather A. Noriega; Qizhao Wang; Daozhan Yu; Xiang Simon Wang (Frontiers Artif. Intell., 2025)