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Boosting protein–ligand binding pose prediction and virtual screening based on residue–atom distance likelihood potential and graph transformer C Shen, X Zhang, Y Deng, J Gao, D Wang, L Xu, P Pan, T Hou, Y Kang Journal of Medicinal Chemistry 65 (15), 10691-10706, 2022 | 75 | 2022 |
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Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking Z Wu, J Wang, H Du, D Jiang, Y Kang, D Li, P Pan, Y Deng, D Cao, ... Nature Communications 14 (1), 2585, 2023 | 34 | 2023 |
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 | 21 | 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 | 21 | 2023 |
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Cross-Modal Retrieval between 13C NMR Spectra and Structures for Compound Identification Using Deep Contrastive Learning Z Yang, J Song, M Yang, L Yao, J Zhang, H Shi, X Ji, Y Deng, X Wang Analytical Chemistry 93 (50), 16947-16955, 2021 | 17 | 2021 |
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Triplere: Knowledge graph embeddings via tripled relation vectors L Yu, Z Luo, H Liu, D Lin, H Li, Y Deng arXiv preprint arXiv:2209.08271, 2022 | 13 | 2022 |
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