In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches. - Rui-Juan Li; Ya-Li Wang; Qing-He Wang; Jian Wang 019; Mao-Sheng Cheng (Comput. Math. Methods Medicine, 2015)

Computational Insight into Protein Tyrosine Phosphatase 1B Inhibition: A Case Study of the Combined Ligand- and Structure-Based Approach. - Xiangyu Zhang 003; Hailun Jiang; Wei Li 137; Jian Wang 019; Mao-Sheng Cheng (Comput. Math. Methods Medicine, 2017)

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 aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations. - Mingxing Wang; Ying Wang 100; Dejiang Kong; Hailun Jiang; Jian Wang 019; Mao-Sheng Cheng (Comput. Biol. Chem., 2018)

Molecular determinants for ligand binding at Nav1.4 and Nav1.7 channels: Experimental affinity results analyzed by molecular modeling. - Dejiang Kong; Ying Wang 100; Han-xun Wang; Mingxing Wang; Jian Wang 019; Mao-Sheng Cheng (Comput. Biol. Chem., 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)

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)

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)

Selectivity mechanism of inhibition towards Phosphodiesterase 1B and phosphodiesterase 10A in silico investigation. - Jianheng Li; Pengfei Song; Hanxun Wang; Wenxiong Lian; Jiabo Li; Zhijian Wang; Yaming Zhang; Qingkui Cai; Huali Yang; Maosheng Cheng (Comput. Biol. Chem., 2025)