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 | 834 | 2019 |
TransformerCPI: improving compound–protein interaction prediction by sequence-based deep learning with self-attention mechanism and label reversal experiments L Chen, X Tan, D Wang, F Zhong, X Liu, T Yang, X Luo, K Chen, H Jiang, ... Bioinformatics 36 (16), 4406-4414, 2020 | 379 | 2020 |
Graph neural network approaches for drug-target interactions Z Zhang, L Chen, F Zhong, D Wang, J Jiang, S Zhang, H Jiang, M Zheng, ... Current Opinion in Structural Biology 73, 102327, 2022 | 130 | 2022 |
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 | 66 | 2019 |
Machine-learning-guided cocrystal prediction based on large data base D Wang, Z Yang, B Zhu, X Mei, X Luo Crystal Growth & Design 20 (10), 6610-6621, 2020 | 60 | 2020 |
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 | 57 | 2021 |
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 | 50 | 2019 |
Drug repurposing against breast cancer by integrating drug-exposure expression profiles and drug–drug links based on graph neural network C Cui, X Ding, D Wang, L Chen, F Xiao, T Xu, M Zheng, X Luo, H Jiang, ... Bioinformatics 37 (18), 2930-2937, 2021 | 39 | 2021 |
Optimizing chemical reaction conditions using deep learning: a case study for the Suzuki–Miyaura cross-coupling reaction Z Fu, X Li, Z Wang, Z Li, X Liu, X Wu, J Zhao, X Ding, X Wan, F Zhong, ... Organic chemistry frontiers 7 (16), 2269-2277, 2020 | 39 | 2020 |
Uncertainty quantification: Can we trust artificial intelligence in drug discovery? J Yu, D Wang, M Zheng Iscience 25 (8), 2022 | 29 | 2022 |
Drug target inference by mining transcriptional data using a novel graph convolutional network framework F Zhong, X Wu, R Yang, X Li, D Wang, Z Fu, X Liu, XZ Wan, T Yang, Z Fan, ... Protein & cell 13 (4), 281-301, 2022 | 29 | 2022 |
A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling D Wang, J Yu, L Chen, X Li, H Jiang, K Chen, M Zheng, X Luo Journal of cheminformatics 13, 1-17, 2021 | 29 | 2021 |
Blood–brain barrier penetration prediction enhanced by uncertainty estimation X Tong, D Wang, X Ding, X Tan, Q Ren, G Chen, Y Rong, T Xu, J Huang, ... Journal of Cheminformatics 14 (1), 44, 2022 | 28 | 2022 |
Learning protein fitness landscapes with deep mutational scanning data from multiple sources L Chen, Z Zhang, Z Li, R Li, R Huo, L Chen, D Wang, X Luo, K Chen, ... Cell Systems 14 (8), 706-721. e5, 2023 | 24 | 2023 |
Active learning for drug design: a case study on the plasma exposure of orally administered drugs X Ding, R Cui, J Yu, T Liu, T Zhu, D Wang, J Chang, Z Fan, X Liu, K Chen, ... Journal of Medicinal Chemistry 64 (22), 16838-16853, 2021 | 21 | 2021 |
An inductive graph neural network model for compound–protein interaction prediction based on a homogeneous graph X Wan, X Wu, D Wang, X Tan, X Liu, Z Fu, H Jiang, M Zheng, X Li Briefings in Bioinformatics 23 (3), bbac073, 2022 | 19 | 2022 |
Computing the relative binding affinity of ligands based on a pairwise binding comparison network J Yu, Z Li, G Chen, X Kong, J Hu, D Wang, D Cao, Y Li, R Huo, G Wang, ... Nature Computational Science 3 (10), 860-872, 2023 | 16 | 2023 |
Cocrystal prediction of bexarotene by graph convolution network and bioavailability improvement F Xiao, Y Cheng, JR Wang, D Wang, Y Zhang, K Chen, X Mei, X Luo Pharmaceutics 14 (10), 2198, 2022 | 14 | 2022 |
Discovery of cyclic peptidomimetic ligands targeting the extracellular domain of EGFR M Zheng, C Li, M Zhou, R Jia, G Cai, F She, L Wei, S Wang, J Yu, D Wang, ... Journal of Medicinal Chemistry 64 (15), 11219-11228, 2021 | 14 | 2021 |
Highly accurate carbohydrate-binding site prediction with DeepGlycanSite X He, L Zhao, Y Tian, R Li, Q Chu, Z Gu, M Zheng, Y Wang, S Li, H Jiang, ... Nature Communications 15 (1), 5163, 2024 | 11 | 2024 |