| Predicting the mutation effects of protein–ligand interactions via end-point binding free energy calculations: strategies and analyses Y Yu, Z Wang, L Wang, S Tian, T Hou, H Sun Journal of Cheminformatics 14 (1), 56, 2022 | 23 | 2022 |
| Uncovering the Kinetic Characteristics and Degradation Preference of PROTAC Systems with Advanced Theoretical Analyses R Tang, Z Wang, S Xiang, L Wang, Y Yu, Q Wang, Q Deng, T Hou, H Sun JACS Au 3 (6), 1775-1789, 2023 | 11 | 2023 |
| Exploring PI3Kγ binding preference with Eganelisib, Duvelisib, and Idelalisib via energetic, pharmacophore and dissociation pathway analyses L Jia, L Wang, Y Jiang, L Xu, Y Cai, Y Chen, J Jin, H Sun, J Zhu Computers in Biology and Medicine 147, 105642, 2022 | 9 | 2022 |
| Deciphering the Shared and Specific Drug Resistance Mechanisms of Anaplastic Lymphoma Kinase via Binding Free Energy Computation Y Yu, Z Wang, L Wang, Q Wang, R Tang, S Xiang, Q Deng, T Hou, H Sun Research 6, 0170, 2023 | 8 | 2023 |
| MpbPPI: a multi-task pre-training-based equivariant approach for the prediction of the effect of amino acid mutations on protein–protein interactions Y Yue, S Li, L Wang, H Liu, HHY Tong, S He Briefings in Bioinformatics 24 (5), bbad310, 2023 | 7 | 2023 |
| Exhaustively Exploring the Prevalent Interaction Pathways of Ligands Targeting the Ligand-Binding Pocket of Farnesoid X Receptor via Combined Enhanced … S Xiang, Z Wang, R Tang, L Wang, Q Wang, Y Yu, Q Deng, T Hou, H Hao, ... Journal of Chemical Information and Modeling 63 (23), 7529-7544, 2023 | 5 | 2023 |
| Cooperation of structural motifs controls drug selectivity in cyclin-dependent kinases: an advanced theoretical analysis L Wang, L Xu, Z Wang, T Hou, H Hao, H Sun Briefings in bioinformatics 24 (1), bbac544, 2023 | 5 | 2023 |
| Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design L Wang, Q Zhang, HHY Tong, X Yao, H Liu, G Li Wiley Interdisciplinary Reviews: Computational Molecular Science 14 (1), e1704, 2024 | 3 | 2024 |
| Discovery of potent LRRK2 inhibitors by ensemble virtual screening strategy and bioactivity evaluation X Gong, S Li, J Huang, S Tan, Q Zhang, Y Tian, Q Li, L Wang, HHY Tong, ... European Journal of Medicinal Chemistry 279, 116812, 2024 | | 2024 |
| Elucidating the Selective Mechanism of Drugs Targeting Cyclin-Dependent Kinases with Integrated MetaD-US Simulation L Wang, S Li, S Xiang, H Liu, H Sun Journal of Chemical Information and Modeling 64 (17), 6899-6911, 2024 | | 2024 |
| Exploring Binding Preference of Three Drugs Targeting Pi3Kγ via Energetic, Pharmacophore and Dissociation Pathway Analyses L Jia, L Wang, Y Jiang, L Xu, Y Cai, Y Chen, J Jin, H Sun, J Zhu Energetic, Pharmacophore and Dissociation Pathway Analyses, 0 | | |