Genetic Algorithm-Optimized QSPR Models for Bioavailability, Protein Binding, and Urinary Excretion. - Junmei Wang; George Krudy; Xiang-Qun Xie; Chengde Wu; George Holland (J. Chem. Inf. Model., 2006)

GPCR Structure-Based Virtual Screening Approach for CB2 Antagonist Search. - Jian-zhong Chen; Junmei Wang; Xiang-Qun Xie (J. Chem. Inf. Model., 2007)

Data Mining a Small Molecule Drug Screening Representative Subset from NIH PubChem. - Xiang-Qun Xie; Jian-zhong Chen (J. Chem. Inf. Model., 2008)

Ligand Classifier of Adaptively Boosting Ensemble Decision Stumps (LiCABEDS) and Its Application on Modeling Ligand Functionality for 5HT-Subtype GPCR Families. - Chao Ma; Lirong Wang; Xiang-Qun Xie (J. Chem. Inf. Model., 2011)

GPU Accelerated Chemical Similarity Calculation for Compound Library Comparison. - Chao Ma; Lirong Wang; Xiang-Qun Xie (J. Chem. Inf. Model., 2011)

Residue Preference Mapping of Ligand Fragments in the Protein Data Bank. - Lirong Wang; Zhaojun Xie; Peter Wipf; Xiang-Qun Xie (J. Chem. Inf. Model., 2011)

LiCABEDS II. Modeling of Ligand Selectivity for G-Protein-Coupled Cannabinoid Receptors. - Chao Ma; Lirong Wang; Peng Yang 026; Kyaw Z. Myint; Xiang-Qun Xie (J. Chem. Inf. Model., 2013)

Modeling, Molecular Dynamics Simulation, and Mutation Validation for Structure of Cannabinoid Receptor 2 Based on Known Crystal Structures of GPCRs. - Zhiwei Feng; Mohammed Hamed Alqarni; Peng Yang 026; Qin Tong; Ananda Chowdhury; Lirong Wang; Xiang-Qun Xie (J. Chem. Inf. Model., 2014)

AlzPlatform: An Alzheimer's Disease Domain-Specific Chemogenomics Knowledgebase for Polypharmacology and Target Identification Research. - Haibin Liu; Lirong Wang; Mingliang Lv; Rongrong Pei; Peibo Li; Zhong Pei; Yonggang Wang; Weiwei Su; Xiang-Qun Xie (J. Chem. Inf. Model., 2014)

Structural Insight into Tetrameric hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation, Virtual Screening, and Bioassay Validations. - Zhiwei Feng; Larry V. Pearce; Xiaomeng Xu; Xiaole Yang; Peng Yang 026; Peter M. Blumberg; Xiang-Qun Xie (J. Chem. Inf. Model., 2015)

Difference and Influence of Inactive and Active States of Cannabinoid Receptor Subtype CB2: From Conformation to Drug Discovery. - Jianping Hu; Zhiwei Feng; Shifan Ma; Yu Zhang; Qin Tong; Mohammed Hamed Alqarni; Xiaojun Gou; Xiang-Qun Xie (J. Chem. Inf. Model., 2016)

StemCellCKB: An Integrated Stem Cell-Specific Chemogenomics KnowledgeBase for Target Identification and Systems-Pharmacology Research. - Yu Zhang; Lirong Wang; Zhiwei Feng; Haizi Cheng; Terence Francis McGuire; Yahui Ding; Tao Cheng; Yingdai Gao; Xiang-Qun Xie (J. Chem. Inf. Model., 2016)

Discovery of Novel Ligands for TNF-α and TNF Receptor-1 through Structure-Based Virtual Screening and Biological Assay. - Si Chen; Zhiwei Feng; Yun Wang; Shifan Ma; Ziheng Hu; Peng Yang 026; Yifeng Chai; Xiang-Qun Xie (J. Chem. Inf. Model., 2017)

ProSelection: A Novel Algorithm to Select Proper Protein Structure Subsets for in Silico Target Identification and Drug Discovery Research. - Nanyi Wang; Lirong Wang; Xiang-Qun Xie (J. Chem. Inf. Model., 2017)

Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation. - Haixia Ge; Yuemin Bian; Xibing He; Xiang-Qun Xie; Junmei Wang (J. Comput. Aided Mol. Des., 2019)

Calculate protein-ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3. - Xibing He; Viet Hoang Man; Beihong Ji; Xiang-Qun Xie; Junmei Wang (J. Comput. Aided Mol. Des., 2019)

DAKB-GPCRs: An Integrated Computational Platform for Drug Abuse Related GPCRs. - Maozi Chen; Yankang Jing; Lirong Wang; Zhiwei Feng; Xiang-Qun Xie (J. Chem. Inf. Model., 2019)

Development and Testing of Druglike Screening Libraries. - Junmei Wang; Yubin Ge; Xiang-Qun Xie (J. Chem. Inf. Model., 2019)

Generative chemistry: drug discovery with deep learning generative models. - Yuemin Bian; Xiang-Qun Xie (CoRR, 2020)

Pain-CKB, A Pain-Domain-Specific Chemogenomics Knowledgebase for Target Identification and Systems Pharmacology Research. - Zhiwei Feng; Maozi Chen; Mingzhe Shen; Tianjian Liang; Hui Chen; Xiang-Qun Xie (J. Chem. Inf. Model., 2020)

MCCS, a novel characterization method for protein-ligand complex. - Maozi Chen; Zhiwei Feng; Siyi Wang; Weiwei Lin; Xiang-Qun Xie (Briefings Bioinform., 2021)

Virus-CKB: an integrated bioinformatics platform and analysis resource for COVID-19 research. - Zhiwei Feng; Maozi Chen; Tianjian Liang; Mingzhe Shen; Hui Chen; Xiang-Qun Xie (Briefings Bioinform., 2021)

MCCS: a novel recognition pattern-based method for fast track discovery of anti-SARS-CoV-2 drugs. - Zhiwei Feng; Maozi Chen; Ying Xue; Tianjian Liang; Hui Chen; Yuehan Zhou; Thomas D. Nolin; Randall B. Smith; Xiang-Qun Xie (Briefings Bioinform., 2021)

IsAb: a computational protocol for antibody design. - Tianjian Liang; Hui Chen; Jiayi Yuan; Chen Jiang; Yixuan Hao; Yuanqiang Wang; Zhiwei Feng; Xiang-Qun Xie (Briefings Bioinform., 2021)

Differential performance of RoseTTAFold in antibody modeling. - Tianjian Liang; Chen Jiang; Jiayi Yuan; Yasmin Othman; Xiang-Qun Xie; Zhiwei Feng (Briefings Bioinform., 2022)

Unpolarized laser method for infrared spectrum calculation of amide I C=O bonds in proteins using molecular dynamics simulation. - Viet Hoang Man; Xibing He; Phuong H. Nguyen; Celeste Sagui; Christopher Roland; Xiang-Qun Xie; Junmei Wang (Comput. Biol. Medicine, 2023)

AI-based IsAb2.0 for antibody design. - Tianjian Liang; Ze-Yu Sun; Margaret G. Hines; Kerri Jo Penrose; Yixuan Hao; Xiaojie Chu; John W. Mellors; Dimiter S. Dimitrov; Xiang-Qun Xie; Wei Li; Zhiwei Feng (Briefings Bioinform., 2024)

Structural insight into CD20/CD3-bispecific antibodies by molecular modeling. - Ze-Yu Sun; Tianjian Liang; Yiyang Zhang; Ganqian Hou; Xiaojie Chu; Jing-Zhou Hou; Wei Li; Xiang-Qun Xie; Zhiwei Feng (Comput. Biol. Medicine, 2025)