| Diffbp: Generative diffusion of 3d molecules for target protein binding H Lin, Y Huang, M Liu, X Li, S Ji, SZ Li arXiv preprint arXiv:2211.11214, 2022 | 46 | 2022 |
| 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 | 17 | 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 | 16 | 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 | 14 | 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 | 9 | 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 | 8 | 2023 |
| 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 | 7 | 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 | 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 |
| 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, 2024 | 5 | 2024 |
| 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 | 4 | 2024 |
| 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 | 3 | 2024 |
| Sigmoid accelerated molecular dynamics: An efficient enhanced sampling method for biosystems Y Zhao, J Zhang, H Zhang, S Gu, Y Deng, Y Tu, T Hou, Y Kang The Journal of Physical Chemistry Letters 14 (4), 1103-1112, 2023 | 3 | 2023 |
| Explainable Fragment‐Based Molecular Property Attribution L Jia, Z Feng, H Zhang, J Song, Z Zhong, S Yao, M Song Advanced Intelligent Systems 4 (10), 2200104, 2022 | 3 | 2022 |
| An Engineered Design of Self-Assembly Nanomedicine Guided by Molecular Dynamic Simulation for Photodynamic and Hypoxia-Directed Therapy Y Wang, H Zhang, J Wang, G Tang, H Bai Molecular Pharmaceutics 20 (4), 2128-2137, 2023 | 2 | 2023 |
| Quasiclassical Trajectory Simulation as a Protocol to Build Locally Accurate Machine Learning Potentials J Zhang, H Zhang, Z Qin, Y Kang, X Hong, T Hou Journal of Chemical Information and Modeling 63 (4), 1133-1142, 2023 | 2 | 2023 |
| Comprehensive assessment of protein loop modeling programs on large-scale datasets: prediction accuracy and efficiency T Wang, L Wang, X Zhang, C Shen, O Zhang, J Wang, J Wu, R Jin, ... Briefings in Bioinformatics 25 (1), bbad486, 2024 | 1 | 2024 |
| 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 | 1 | 2023 |
| Infinite Physical Monkey: Do Deep Learning Methods Really Perform Better in Conformation Generation? H Zhang, J Zhang, H Zhao, D Jiang, Y Deng bioRxiv, 2023.03. 08.531607, 2023 | 1 | 2023 |
| 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 | 1 | 2023 |
Tingjun HouProfessor of Pharmaceutical Science, Zhejiang UniversityVerifierad e-postadress på zju.edu.cn
