| Multi-constraint molecular generation based on conditional transformer, knowledge distillation and reinforcement learning J Wang, CY Hsieh, M Wang, X Wang, Z Wu, D Jiang, B Liao, X Zhang, ... Nature Machine Intelligence 3 (10), 914-922, 2021 | 115 | 2021 |
| RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions X Wang, Y Li, J Qiu, G Chen, H Liu, B Liao, CY Hsieh, X Yao Chemical Engineering Journal 420, 129845, 2021 | 93 | 2021 |
| An adaptive graph learning method for automated molecular interactions and properties predictions Y Li, CY Hsieh, R Lu, X Gong, X Wang, S Liu, Y Tian, D Jiang, J Yan, ... Nature Machine Intelligence 4 (7), 645–651, 2022 | 28 | 2022 |
| Introducing block design in graph neural networks for molecular properties prediction Y Li, P Li, X Yang, CY Hsieh, S Zhang, X Wang, R Lu, H Liu, X Yao Chemical Engineering Journal 414, 128817, 2021 | 25 | 2021 |
| 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 | 12 | 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 | 12 | 2023 |
| ChemistGA: a chemical synthesizable accessible molecular generation algorithm for real-world drug discovery J Wang, X Wang, H Sun, M Wang, Y Zeng, D Jiang, Z Wu, Z Liu, B Liao, ... Journal of Medicinal Chemistry 65 (18), 12482-12496, 2022 | 12 | 2022 |
| Predicting molecular properties based on the interpretable graph neural network with multistep focus mechanism Y Tian, X Wang, X Yao, H Liu, Y Yang Briefings in bioinformatics 24 (1), bbac534, 2023 | 10 | 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 |
| 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 | 5 | 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 | 3 | 2024 |
| Molecular Generation with Reduced Labeling through Constraint Architecture J Wang, Y Zeng, H Sun, J Wang, X Wang, R Jin, M Wang, X Zhang, D Cao, ... Journal of Chemical Information and Modeling 63 (11), 3319-3327, 2023 | 3 | 2023 |
| Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays H Ge, L Mao, J Zhao, Y Wang, D Shi, X Yang, X Wang, H Liu, X Yao Journal of Computer-Aided Molecular Design 35 (5), 679-694, 2021 | 3 | 2021 |
| 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 | 2 | 2024 |
| A general model for predicting enzyme functions based on enzymatic reactions W Qian, X Wang, Y Kang, P Pan, T Hou, CY Hsieh Journal of Cheminformatics 16 (1), 38, 2024 | 1 | 2024 |
| Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios S Gu, Y Yang, Y Zhao, J Qiu, X Wang, HHY Tong, L Liu, X Wan, H Liu, ... Journal of Chemical Information and Modeling 64 (9), 3630-3639, 2024 | | 2024 |
| Structural characterization and mechanisms of macrophage immunomodulatory activity of a novel polysaccharide with a galactose backbone from the processed Polygonati Rhizoma H Su, L He, X Yu, Y Wang, L Yang, X Wang, X Yao, P Luo, Z Zhang Journal of Pharmaceutical Analysis, 100974, 2024 | | 2024 |
| Comprehensive Evaluation of 10 Docking Programs on a Diverse Set of Protein–Cyclic Peptide Complexes H Zhao, D Jiang, C Shen, J Zhang, X Zhang, X Wang, D Nie, T Hou, ... Journal of Chemical Information and Modeling 64 (6), 2112-2124, 2024 | | 2024 |
| Identification of mIDH1 R132C/S280F Inhibitors from Natural Products by Integrated Molecular Docking, Pharmacophore Modeling and Molecular Dynamics Simulations W Zhang, H Bai, Y Wang, X Wang, R Jin, H Guo, H Lai, Y Tang, Y Wang Pharmaceuticals 17 (3), 336, 2024 | | 2024 |
