| 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 | 135 | 2021 |
| Deep learning approaches for de novo drug design: An overview M Wang, Z Wang, H Sun, J Wang, C Shen, G Weng, X Chai, H Li, D Cao, ... Current opinion in structural biology 72, 135-144, 2022 | 127 | 2022 |
| Relation: A deep generative model for structure-based de novo drug design M Wang, CY Hsieh, J Wang, D Wang, G Weng, C Shen, X Yao, Z Bing, ... Journal of Medicinal Chemistry 65 (13), 9478-9492, 2022 | 72 | 2022 |
| Network pharmacology-based identifcation of potential targets of the flower of Trollius chinensis Bunge acting on anti-inflammatory effectss J Liang, M Wang, KM Olounfeh, N Zhao, S Wang, F Meng Scientific Reports 9 (1), 8109, 2019 | 30 | 2019 |
| Identification of novel CDK2 inhibitors by a multistage virtual screening method based on SVM, pharmacophore and docking model JW Liang, MY Wang, S Wang, SL Li, WQ Li, FH Meng Journal of enzyme inhibition and medicinal chemistry 35 (1), 235-244, 2020 | 24 | 2020 |
| A comprehensive in silico method to study the QSTR of the aconitine alkaloids for designing novel drugs MY Wang, JW Liang, K Mohamed Olounfeh, Q Sun, N Zhao, FH Meng Molecules 23 (9), 2385, 2018 | 19 | 2018 |
| 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 | 17 | 2022 |
| Comprehensive assessment of deep generative architectures for de novo drug design M Wang, H Sun, J Wang, J Pang, X Chai, L Xu, H Li, D Cao, T Hou Briefings in Bioinformatics 23 (1), bbab544, 2022 | 13 | 2022 |
| Fragment-based structural optimization of a natural product itampolin A as a p38α inhibitor for lung cancer J Liang, M Wang, S Wang, X Li, F Meng Marine Drugs 17 (1), 53, 2019 | 13 | 2019 |
| Determination of Structural Requirements of N-Substituted Tetrahydro-β-Carboline Imidazolium Salt Derivatives Using in Silico Approaches for Designing MEK-1 … J Liang, M Wang, X Li, X He, C Cao, F Meng Molecules 22 (6), 1020, 2017 | 13 | 2017 |
| Identification of novel PI3Kδ selective inhibitors by SVM-based multistage virtual screening and molecular dynamics simulations J Liang, S Wang, M Wang, S Li, W Li, F Meng International Journal of Molecular Sciences 20 (23), 6000, 2019 | 9 | 2019 |
| 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 | 8 | 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 | 7 | 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 | 6 | 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 | 6 | 2023 |
| Genetic Algorithm-Based Receptor Ligand: A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space M Wang, Z Wu, J Wang, G Weng, Y Kang, P Pan, D Li, Y Deng, X Yao, ... Journal of Chemical Information and Modeling 64 (4), 1213-1228, 2024 | 5 | 2024 |
| ReMODE: a deep learning-based web server for target-specific drug design M Wang, J Wang, G Weng, Y Kang, P Pan, D Li, Y Deng, H Li, CY Hsieh, ... Journal of Cheminformatics 14 (1), 84, 2022 | 5 | 2022 |
| FragGen: towards 3D geometry reliable fragment-based molecular generation O Zhang, Y Huang, S Cheng, M Yu, X Zhang, H Lin, Y Zeng, M Wang, ... Chemical Science 15 (46), 19452-19465, 2024 | 4 | 2024 |
| Study of imidazolium salt derivatives as PIK3CA inhibitors using a comprehensive in silico method M Wang, J Liang, X Li, KM Olounfeh, S Li, S Wang, L Wang, F Meng International Journal of Molecular Sciences 19 (3), 896, 2018 | 2 | 2018 |
| Token-mol 1.0: Tokenized drug design with large language model J Wang, R Qin, M Wang, M Fang, Y Zhang, Y Zhu, Q Su, Q Gou, C Shen, ... arXiv preprint arXiv:2407.07930, 2024 | 1 | 2024 |