Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking
2023 · Nature Communications · 143 citations
https://doi.org/10.1038/s41467-023-38192-3
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Hongyan Du
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Hongyan Du is an academic researcher from Zhejiang University. The author has contributed to research in topics: Computational Drug Discovery Methods & Protein Structure and Dynamics & Machine Learning in Materials Science. The author has an h-index of 23, co-authored 56 publications.
ORCID: 0000-0003-1077-3958Papers by this author
worksEfficient and accurate large library ligand docking with KarmaDock
2023 · Nature Computational Science · 134 citations
https://doi.org/10.1038/s43588-023-00511-5
ResGen is a pocket-aware 3D molecular generation model based on parallel multiscale modelling
2023 · Nature Machine Intelligence · 88 citations
https://doi.org/10.1038/s42256-023-00712-7
DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery
2024 · Journal of Chemical Information and Modeling · 34 citations
https://doi.org/10.1021/acs.jcim.4c00621
Benchmarking AI-powered docking methods from the perspective of virtual screening
2025 · Nature Machine Intelligence · 22 citations
https://doi.org/10.1038/s42256-025-00993-0
ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning
2024 · Nature Communications · 20 citations
https://doi.org/10.1038/s41467-024-54456-y
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