| Diffbp: Generative diffusion of 3d molecules for target protein binding H Lin, Y Huang, O Zhang, S Ma, M Liu, X Li, L Wu, J Wang, T Hou, SZ Li Chemical Science 16 (3), 1417-1431, 2025 | 78 | 2025 |
| 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 | 65 | 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 | 53 | 2023 |
| Learning on topological surface and geometric structure for 3D molecular generation O Zhang, T Wang, G Weng, D Jiang, N Wang, X Wang, H Zhao, J Wu, ... Nature computational science 3 (10), 849-859, 2023 | 37 | 2023 |
| SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation H Zhang, S Li, J Zhang, Z Wang, J Wang, D Jiang, Z Bian, Y Zhang, ... Chemical Science 14 (6), 1557-1568, 2023 | 25 | 2023 |
| Advancing ligand docking through deep learning: challenges and prospects in virtual screening X Zhang, C Shen, H Zhang, Y Kang, CY Hsieh, T Hou Accounts of chemical research 57 (10), 1500-1509, 2024 | 22 | 2024 |
| 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 | 21 | 2023 |
| FFLOM: a flow-based autoregressive model for fragment-to-lead optimization J Jin, D Wang, G Shi, J Bao, J Wang, H Zhang, P Pan, D Li, X Yao, H Liu, ... Journal of Medicinal Chemistry 66 (15), 10808-10823, 2023 | 20 | 2023 |
| Functional-group-based diffusion for pocket-specific molecule generation and elaboration H Lin, Y Huang, O Zhang, Y Liu, L Wu, S Li, Z Chen, SZ Li Advances in Neural Information Processing Systems 36, 34603-34626, 2023 | 19 | 2023 |
| Amphiphilic porphyrin-based supramolecular self-assembly for photochemotherapy: From molecular design to application S Wang, X Huang, Y He, H Zhang, J Zhou, G Tang, S Li, H Bai Nano Today 48, 101732, 2023 | 13 | 2023 |
| Protein 3d graph structure learning for robust structure-based protein property prediction Y Huang, S Li, L Wu, J Su, H Lin, O Zhang, Z Liu, Z Gao, J Zheng, SZ Li Proceedings of the AAAI Conference on Artificial Intelligence 38 (11), 12662 …, 2024 | 12 | 2024 |
| Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites X Wang, X Yin, D Jiang, H Zhao, Z Wu, O Zhang, J Wang, Y Li, Y Deng, ... Nature Communications 15 (1), 7348, 2024 | 11 | 2024 |
| 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 | 11 | 2023 |
| Rediscmol: benchmarking molecular generation models in biological properties G Weng, H Zhao, D Nie, H Zhang, L Liu, T Hou, Y Kang Journal of Medicinal Chemistry 67 (2), 1533-1543, 2024 | 10 | 2024 |
| Leveraging language model for advanced multiproperty molecular optimization via prompt engineering Z Wu, O Zhang, X Wang, L Fu, H Zhao, J Wang, H Du, D Jiang, Y Deng, ... Nature Machine Intelligence, 1-11, 2024 | 9 | 2024 |
| Re-dock: towards flexible and realistic molecular docking with diffusion bridge Y Huang, O Zhang, L Wu, C Tan, H Lin, Z Gao, S Li, S Li arXiv preprint arXiv:2402.11459, 2024 | 9 | 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 | 9 | 2023 |
| Deep geometry handling and fragment-wise molecular 3d graph generation O Zhang, Y Huang, S Cheng, M Yu, X Zhang, H Lin, Y Zeng, M Wang, ... arXiv preprint arXiv:2404.00014, 2024 | 8 | 2024 |
| 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 64 (14), 5381-5391, 2024 | 7 | 2024 |
| Combining transition path sampling with data-driven collective variables through a reactivity-biased shooting algorithm J Zhang, O Zhang, L Bonati, TJ Hou Journal of Chemical Theory and Computation 20 (11), 4523-4532, 2024 | 7 | 2024 |
Tingjun HouQiushi Professor of Pharmaceutical Science, Zhejiang UniversityZweryfikowany adres z zju.edu.cn
