The Molecular Basis for the Selectivity of Tadalafil toward Phosphodiesterase 5 and 6: A Modeling Study. - Yi-You Huang; Zhe Li 029; Ying-Hong Cai; Ling-Jun Feng; Yinuo Wu; Xingshu Li; Hai-Bin Luo (J. Chem. Inf. Model., 2013)

Identification of Novel Phosphodiesterase-4D Inhibitors Prescreened by Molecular Dynamics-Augmented Modeling and Validated by Bioassay. - Zhe Li 029; Ying-Hong Cai; Yuen-Kit Cheng; Xiao Lu; Yong-Xian Shao; Xingshu Li; Ming Liu; Peiqing Liu; Hai-Bin Luo (J. Chem. Inf. Model., 2013)

Discovery of Novel Phosphodiesterase-2A Inhibitors by Structure-Based Virtual Screening, Structural Optimization, and Bioassay. - Chen Zhang; Ling-Jun Feng; Yi-You Huang; Deyan Wu; Zhe Li 029; Qian Zhou; Yinuo Wu; Hai-Bin Luo (J. Chem. Inf. Model., 2017)

Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19. - Zhe Li 029; Chengkun Wu; Yishui Li; Runduo Liu; Kai Lu 001; Ruibo Wang; Jie Liu 002; Chunye Gong; Canqun Yang; Xin Wang 111; Chang-Guo Zhan; Hai-Bin Luo (Int. J. High Perform. Comput. Appl., 2023)

An Open Source Graph-Based Weighted Cycle Closure Method for Relative Binding Free Energy Calculations. - Yishui Li; Runduo Liu; Jie Liu 002; Haibin Luo; Chengkun Wu; Zhe Li 029 (J. Chem. Inf. Model., 2023)

3D-SMGE: a pipeline for scaffold-based molecular generation and evaluation. - Chao Xu 022; Runduo Liu; Shuheng Huang; Wenchao Li; Zhe Li 029; Hai-Bin Luo (Briefings Bioinform., 2023)

Accelerating and Automating the Free Energy Perturbation Absolute Binding Free Energy Calculation with the RED-E Function. - Runduo Liu; Wenchao Li; Yufen Yao; Yinuo Wu; Hai-Bin Luo; Zhe Li 029 (J. Chem. Inf. Model., 2023)

Deciphering Glutaminyl Cyclase Catalytic Pathways Enables Recognition of Anchor Pharmacophores for Inhibitor Discovery. - Jing-Wei Wu; Xiang-Li Ning; Biao-Dan Tang; Yi-Ting Chen; Zeng-Bao Yang; Fan-Bo Meng; Cong Zhou; Jun-Lin Yu; Rong Li; Zhe Li 029; Guo-Bo Li (J. Chem. Inf. Model., 2025)