Computational insight into dengue virus NS2B-NS3 protease inhibition: A combined ligand- and structure-based approach. - Junning Chen; Hailun Jiang; Fangfei Li; Baichun Hu; Ying Wang 100; Mingxing Wang; Jian Wang 019; Mao-Sheng Cheng (Comput. Biol. Chem., 2018)

In Silico Exploration of the Molecular Mechanism of Cassane Diterpenoids on Anti-inflammatory and Immunomodulatory Activity. - Ying Wang 100; Baichun Hu; Yusheng Peng; Xin Xiong; Wenhua Jing; Jian Wang 019; Huiyuan Gao (J. Chem. Inf. Model., 2019)

Refined pharmacophore features for virtual screening of human thromboxane A2 receptor antagonists. - Baichun Hu; Johnson Joseph; Xiaohui Geng; Yiheng Wu; Muhammad R. Suleiman; Xinyue Liu; JiYue Shi; Xiujun Wang; Zhicheng He 003; Jian Wang 019; Mao-Sheng Cheng (Comput. Biol. Chem., 2020)

Target recognition and network pharmacology for revealing anti-diabetes mechanisms of natural product. - Ying Wang 100; Baichun Hu; Shasha Feng; Jian Wang 019; Fengjiao Zhang (J. Comput. Sci., 2020)

Selectivity mechanism of GRK2/5 inhibition through in silico investigation. - Yiheng Wu; Shizun Wang; Hanxun Wang; Baichun Hu; Jian Wang 019 (Comput. Biol. Chem., 2022)

Stable H-bond networks are crucial for selective CDK4 inhibition revealed from comprehensive in silico investigation. - Zhigang Zhang; Baichun Hu; Johnson Joseph; Ying Wang 100; Jianping Mao; Haoyu Zhang; Qi Ma; Yaoliang Zhang; Jian Wang 019 (Comput. Biol. Chem., 2022)

Insights into β3-adrenoceptor agonism through comprehensive in silico investigation. - Jiasi Luan; Baichun Hu; Hanxun Wang; Haihan Liu; Shizhun Wang; Lu Chen; Weixia Li; Jian Wang 019; Mao-Sheng Cheng (Comput. Biol. Chem., 2023)

FaissMolLib: An efficient and easy deployable tool for ligand-based virtual screening. - Haihan Liu; Peiying Chen; Baichun Hu; Shizun Wang; Hanxun Wang; Jiasi Luan; Jian Wang 019; Bin Lin; Mao-Sheng Cheng (Comput. Biol. Chem., 2024)

Structural simulation and selective inhibitor discovery study for histone demethylases KDM4E/6B from a computational perspective. - Chenxiao Wang; Baichun Hu; Yi Yang; Yihan Wang; Juyue Qin; Xiaolian Wen; Yikuan Li; Hui Li; Yutong Wang; Jian Wang 019; Yang Liu (Comput. Biol. Chem., 2024)

Docking Score ML: Target-Specific Machine Learning Models Improving Docking-Based Virtual Screening in 155 Targets. - Haihan Liu; Baichun Hu; Peiying Chen; Xiao Wang; Hanxun Wang; Shizun Wang; Jian Wang 019; Bin Lin; Mao-Sheng Cheng (J. Chem. Inf. Model., 2024)