Xiang Simon Wang

Computer Science · Physical Sciences

12h-index419citations29works2.72yr avg
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Research Topics

Computational Drug Discovery Methods(15), Receptor Mechanisms and Signaling(6), Pharmacogenetics and Drug Metabolism(3), Monoclonal and Polyclonal Antibodies Research(3), Histone Deacetylase Inhibitors Research(3)

Publications29 total

Theoretical Design and Structural Characterization of Cross-Genera AAVGo.1-HBoV3 Chimeric Capsids
Preprints.org·2026Open Access
Multiscale Computational Studies of PEG Chain Length Effects on HER2 mAb Fc Structure and Binding Energetics
ACS Omega·2025Open Access
AI-driven innovation in antibody-drug conjugate design
Frontiers in Drug Discovery·2025· 11 citedOpen Access
Structural studies of Parvoviridae capsid assembly and evolution: implications for novel AAV vector design
Frontiers in Artificial Intelligence·2025· 1 citedOpen Access
The Role of Base in Reaction Performance of Photochemical Synthesis of Thiazoles: An Integrated Theoretical and Experimental Study
Chemistry - A European Journal·2024· 2 citedOpen Access
Deep reinforcement learning enables better bias control in benchmark for virtual screening
Computers in Biology and Medicine·2024· 2 cited
Deep Reinforcement Learning Enables Better Bias Control in Benchmark for Virtual Screening
2023Open Access
Direct Detection of Structurally Resolved Dynamics in a Multiconformation Receptor−Ligand Complex
Figshare·2021Open Access
Computational representations of protein–ligand interfaces for structure-based virtual screening
Expert Opinion on Drug Discovery·2021· 16 cited
A unique ligand‐steered strategy for CC chemokine receptor 2 homology modeling to facilitate structure‐based virtual screening
Chemical Biology & Drug Design·2021· 3 citedOpen Access
Do crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening?
UNC Libraries·2020Open Access
Pose Filter-Based Ensemble Learning Enables Discovery of Orally Active, Nonsteroidal Farnesoid X Receptor Agonists
Journal of Chemical Information and Modeling·2020· 12 cited
MUBD‐DecoyMaker 2.0: A Python GUI Application to Generate Maximal Unbiased Benchmarking Data Sets for Virtual Drug Screening
Molecular Informatics·2019· 11 cited
Discovery of potent PTP1B inhibitors via structure-based drug design, synthesis and in vitro bioassay of Norathyriol derivatives
Bioorganic Chemistry·2019· 15 cited
Maximal Unbiased Benchmarking Data Sets for Human Chemokine Receptors and Comparative Analysis
Journal of Chemical Information and Modeling·2018· 4 cited
The discovery of novel HDAC3 inhibitors via virtual screening and <i>in vitro</i> bioassay
Journal of Enzyme Inhibition and Medicinal Chemistry·2018· 23 citedOpen Access
Quionolone carboxylic acid derivatives as HIV‐1 integrase inhibitors: Docking‐based HQSAR and topomer CoMFA analyses
Journal of Chemometrics·2017· 15 citedOpen Access
The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening
Journal of Chemical Information and Modeling·2017· 11 citedOpen Access
Predictive QSAR Modeling: Methods and Applications in Drug Discovery and Chemical Risk Assessment
2017· 24 cited
Cheminfomatic-based Drug Discovery of Human Tyrosine Kinase Inhibitors
Current Topics in Medicinal Chemistry·2016· 5 cited
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Frequent Co-authors

Jie Xia(14), Song Wu(9), Liangren Zhang(7), Alexander Tropsha(6), Zhenming Liu(4), Terry-Elinor Reid(4), Alexander Golbraikh(4), Jui‐Hua Hsieh(4), Heather A. Noriega(4), Hongwei Jin(3), Hao Zhu(3), Wenjie Xue(3), Liangren Zhang(2), Ermias Lemma Tilahun(2), Jing Tang(2), M.J. Carroll(2), Anna V. Gromova(2), Ashutosh Tripathy(2), Scott F. Singleton(2), Edward J. Collins(2)