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)

Computational investigation of TGF-β receptor inhibitors for treatment of idiopathic pulmonary fibrosis: Field-based QSAR model and molecular dynamics simulation. - Wei Li 137; Xue Liu; Muhammad R. Suleiman; JiYue Shi; YanQiu Meng; Jian Wang 019 (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)

Improved 3D-QSAR prediction by multiple-conformational alignment: A case study on PTP1B inhibitors. - Xiangyu Zhang 003; Jianping Mao; Wei Li 137; Kazuo Koike; Jian Wang 019 (Comput. Biol. Chem., 2019)

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)

Structure-based virtual screening of natural products as potential stearoyl-coenzyme a desaturase 1 (SCD1) inhibitors. - Yuzhou Huang; Han-xun Wang; Huibin Wang; Rui Wen 003; Xiaohui Geng; Tianci Huang; JiYue Shi; Xiujun Wang; Jian Wang 019 (Comput. Biol. Chem., 2020)

Structure-based virtual screening of influenza virus RNA polymerase inhibitors from natural compounds: Molecular dynamics simulation and MM-GBSA calculation. - Zhe Jin; Ying Wang 100; Xiao-Fei Yu; Qi-Qi Tan; Shi-Shao Liang; Tai Li; Hong Zhang; Pang-Chui Shaw; Jian Wang 019; Chun Hu (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)

Stepwise Strategy to Identify Thrombin as a Hydrolytic Substrate for Nattokinase. - Ying Wang 100; Huan Wang; Yupeng Zhang; Feng Xu; Jian Wang 019; Fengjiao Zhang (J. Chem. Inf. Model., 2022)

Identification of Enolase 1 as a Potential Target for Magnaporthe oryzae: Integrated Proteomic and Molecular Dynamics Simulation. - Jie Gao 011; Yaoliang Zhang; Lin Yu; Yuejuan Li; Shumin Liao; Jian Wang 019; Lijie Guan (J. Chem. Inf. Model., 2023)

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)

Computational characteristics of the structure-activity relationship of inhibitors targeting Pks13-TE domain. - Shizun Wang; Jiasi Luan; Lu Chen; Haihan Liu; Weixia Li; Jian Wang 019 (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)