| Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein–protein interactions E Wang, G Weng, H Sun, H Du, F Zhu, F Chen, Z Wang, T Hou Physical Chemistry Chemical Physics 21 (35), 18958-18969, 2019 | 100 | 2019 |
| PROTAC-DB 2.0: an updated database of PROTACs G Weng, X Cai, D Cao, H Du, C Shen, Y Deng, Q He, B Yang, D Li, T Hou Nucleic acids research 51 (D1), D1367-D1372, 2023 | 66 | 2023 |
| CovalentInDB: a comprehensive database facilitating the discovery of covalent inhibitors H Du, J Gao, G Weng, J Ding, X Chai, J Pang, Y Kang, D Li, D Cao, T Hou Nucleic acids research 49 (D1), D1122-D1129, 2021 | 55 | 2021 |
| Knowledge-based BERT: a method to extract molecular features like computational chemists Z Wu, D Jiang, J Wang, X Zhang, H Du, L Pan, CY Hsieh, D Cao, T Hou Briefings in Bioinformatics 23 (3), bbac131, 2022 | 47 | 2022 |
| Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking Z Wu, J Wang, H Du, D Jiang, Y Kang, D Li, P Pan, Y Deng, D Cao, ... Nature Communications 14 (1), 2585, 2023 | 43 | 2023 |
| Efficient and accurate large library ligand docking with KarmaDock X Zhang, O Zhang, C Shen, W Qu, S Chen, H Cao, Y Kang, Z Wang, ... Nature Computational Science 3 (9), 789-804, 2023 | 27 | 2023 |
| ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling O Zhang, J Zhang, J Jin, X Zhang, RL Hu, C Shen, H Cao, H Du, Y Kang, ... Nature Machine Intelligence 5 (9), 1020-1030, 2023 | 26 | 2023 |
| TocoDecoy: a new approach to design unbiased datasets for training and benchmarking machine-learning scoring functions X Zhang, C Shen, B Liao, D Jiang, J Wang, Z Wu, H Du, T Wang, W Huo, ... Journal of Medicinal Chemistry 65 (11), 7918-7932, 2022 | 17 | 2022 |
| Proteome-wide profiling of the covalent-Druggable cysteines with a structure-based deep graph learning network H Du, D Jiang, J Gao, X Zhang, L Jiang, Y Zeng, Z Wu, C Shen, L Xu, ... Research, 2022 | 12 | 2022 |
| How Good Are Current Docking Programs at Nucleic Acid–Ligand Docking? A Comprehensive Evaluation D Jiang, H Zhao, H Du, Y Deng, Z Wu, J Wang, Y Zeng, H Zhang, X Wang, ... Journal of Chemical Theory and Computation 19 (16), 5633-5647, 2023 | 11 | 2023 |
| Generic interpretable reaction condition predictions with open reaction condition datasets and unsupervised learning of reaction center X Wang, CY Hsieh, X Yin, J Wang, Y Li, Y Deng, D Jiang, Z Wu, H Du, ... Research 6, 0231, 2023 | 6 | 2023 |
| MetalProGNet: a structure-based deep graph model for metalloprotein–ligand interaction predictions D Jiang, Z Ye, CY Hsieh, Z Yang, X Zhang, Y Kang, H Du, Z Wu, J Wang, ... Chemical Science 14 (8), 2054-2069, 2023 | 6 | 2023 |
| Multiscale topology in interactomic network: from transcriptome to antiaddiction drug repurposing H Du, GW Wei, T Hou Briefings in Bioinformatics 25 (2), bbae054, 2024 | 4 | 2024 |
| A flexible data-free framework for structure-based de novo drug design with reinforcement learning H Du, D Jiang, O Zhang, Z Wu, J Gao, X Zhang, X Wang, Y Deng, Y Kang, ... Chemical Science 14 (43), 12166-12181, 2023 | 4 | 2023 |
| Delete: Deep Lead Optimization Enveloped in Protein Pocket through Unified Deleting Strategies and a Structure-aware Network H Zhang, H Zhao, X Zhang, Q Su, H Du, C Shen, Z Wang, D Li, P Pan, ... arXiv preprint arXiv:2308.02172, 2023 | 2 | 2023 |
| VGSC-DB: an online database of voltage-gated sodium channels G Wang, J Yu, H Du, C Shen, X Zhang, Y Liu, Y Zhang, D Cao, P Pan, ... Journal of Cheminformatics 14 (1), 75, 2022 | 2 | 2022 |
| DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery C Shen, J Song, CY Hsieh, D Cao, Y Kang, W Ye, Z Wu, J Wang, O Zhang, ... Journal of Chemical Information and Modeling, 2024 | | 2024 |
| Drug resistance revealed by in silico deep mutational scanning and mutation tracker D Chen, G Liu, H Du, J Wee, R Wang, J Chen, J Shen, GW Wei ArXiv, 2024 | | 2024 |
| Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA–ligand complexes D Jiang, H Du, H Zhao, Y Deng, Z Wu, J Wang, Y Zeng, H Zhang, X Wang, ... Physical Chemistry Chemical Physics 26 (13), 10323-10335, 2024 | | 2024 |
Tingjun HouQiushi Professor of Pharmaceutical Science, Zhejiang University在 zju.edu.cn 的电子邮件经过验证
