| Pushing the boundaries of molecular representation for drug discovery with the graph attention mechanism Z Xiong, D Wang, X Liu, F Zhong, X Wan, X Li, Z Li, X Luo, K Chen, ... Journal of medicinal chemistry 63 (16), 8749-8760, 2019 | 587 | 2019 |
| In silico ADME/T modelling for rational drug design Y Wang, J Xing, Y Xu, N Zhou, J Peng, Z Xiong, X Liu, X Luo, C Luo, ... Quarterly reviews of biophysics 48 (4), 488-515, 2015 | 316 | 2015 |
| Artificial intelligence in drug design F Zhong, J Xing, X Li, X Liu, Z Fu, Z Xiong, D Lu, X Wu, J Zhao, X Tan, F Li, ... Science China Life Sciences 61, 1191-1204, 2018 | 189 | 2018 |
| Graph neural networks for automated de novo drug design J Xiong, Z Xiong, K Chen, H Jiang, M Zheng Drug discovery today 26 (6), 1382-1393, 2021 | 126 | 2021 |
| Generative models for de novo drug design X Tong, X Liu, X Tan, X Li, J Jiang, Z Xiong, T Xu, H Jiang, N Qiao, ... Journal of Medicinal Chemistry 64 (19), 14011-14027, 2021 | 105 | 2021 |
| Deep learning enhancing kinome-wide polypharmacology profiling: model construction and experiment validation X Li, Z Li, X Wu, Z Xiong, T Yang, Z Fu, X Liu, X Tan, F Zhong, X Wan, ... Journal of medicinal chemistry 63 (16), 8723-8737, 2019 | 62 | 2019 |
| Improving the virtual screening ability of target-specific scoring functions using deep learning methods D Wang, C Cui, X Ding, Z Xiong, M Zheng, X Luo, H Jiang, K Chen Frontiers in pharmacology 10, 924, 2019 | 42 | 2019 |
| Facing small and biased data dilemma in drug discovery with enhanced federated learning approaches Z Xiong, Z Cheng, X Lin, C Xu, X Liu, D Wang, X Luo, Y Zhang, H Jiang, ... Science China Life Sciences, 1-11, 2021 | 35* | 2021 |
| KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules Z Li, X Li, X Liu, Z Fu, Z Xiong, X Wu, X Tan, J Zhao, F Zhong, X Wan, ... Bioinformatics 35 (24), 5354-5356, 2019 | 35 | 2019 |
| Automated design and optimization of multitarget schizophrenia drug candidates by deep learning X Tan, X Jiang, Y He, F Zhong, X Li, Z Xiong, Z Li, X Liu, C Cui, Q Zhao, ... European Journal of Medicinal Chemistry 204, 112572, 2020 | 32 | 2020 |
| Discovery and Development of a Series of Pyrazolo[3,4-d]pyridazinone Compounds as the Novel Covalent Fibroblast Growth Factor Receptor Inhibitors by the … Y Wang, Y Dai, X Wu, F Li, B Liu, C Li, Q Liu, Y Zhou, B Wang, M Zhu, ... Journal of Medicinal Chemistry 62 (16), 7473-7488, 2019 | 28 | 2019 |
| PanGu Drug Model: learn a molecule like a human X Lin, C Xu, Z Xiong, X Zhang, N Ni, B Ni, J Chang, R Pan, Z Wang, F Yu, ... Biorxiv, 2022.03. 31.485886, 2022 | 11 | 2022 |
| Crowdsourced identification of multi-target kinase inhibitors for RET-and TAU-based disease: The Multi-Targeting Drug DREAM Challenge Z Xiong, M Jeon, RJ Allaway, J Kang, D Park, J Lee, H Jeon, M Ko, ... PLoS computational biology 17 (9), e1009302, 2021 | 9 | 2021 |
| Construction of a deep neural network energy function for protein physics H Yang, Z Xiong, F Zonta Journal of Chemical Theory and Computation 18 (9), 5649-5658, 2022 | 7* | 2022 |
| MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules X Liu, W Zhang, X Tong, F Zhong, Z Li, Z Xiong, J Xiong, X Wu, Z Fu, ... Journal of Cheminformatics 15 (1), 42, 2023 | 4 | 2023 |
| HTE and machine learning-assisted development of iridium (I)-catalyzed selective O–H bond insertion reactions toward carboxymethyl ketones Y Xu, F Ren, L Su, Z Xiong, X Zhu, X Lin, N Qiao, H Tian, C Tian, K Liao Organic Chemistry Frontiers 10 (5), 1153-1159, 2023 | 4 | 2023 |
| Enhanced sampling simulations on transition-metal-catalyzed organic reactions: Zirconocene-catalyzed propylene polymerization and Sharpless epoxidation X Han, TY Sun, YI Yang, J Zhang, J Qiu, Z Xiong, N Qiao, YD Wu, YQ Gao CCS Chemistry 6 (4), 964-975, 2024 | 2 | 2024 |
| Fine-tuning Large Language Models for Chemical Text Mining W Zhang, Q Wang, X Kong, J Xiong, S Ni, D Cao, B Niu, M Chen, R Zhang, ... | 1* | 2024 |
| Q-Drug: a Framework to bring Drug Design into Quantum Space using Deep Learning Z Xiong, X Cui, X Lin, F Ren, B Liu, Y Li, M Yung, N Qiao arXiv preprint arXiv:2308.13171, 2023 | 1 | 2023 |
| Efficient molecular conformation generation with quantum-inspired algorithm Y Li, X Cui, Z Xiong, Z Zou, B Liu, BY Wang, R Shu, H Zhu, N Qiao, ... arXiv preprint arXiv:2404.14101, 2024 | | 2024 |
Mingyue ZhengShanghai Institute of Materia Medica, Chinese Academy of SciencesEmail verificata su simm.ac.cn
