Hongyan Du

Zhejiang University — China

Computer Science · Physical Sciences

23h-index1.8kcitations65works11.02yr avg
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Research Topics

Computational Drug Discovery Methods(20), Protein Structure and Dynamics(11), Machine Learning in Materials Science(7), RNA and protein synthesis mechanisms(5), Click Chemistry and Applications(5)

Publications65 total

VsNsbench: evaluating AlphaFold3-embed induced-fit mechanism for enhanced virtual screening
Acta Pharmacologica Sinica·2026
Harnessing deep statistical potential for biophysical scoring of protein-peptide interactions
Acta Pharmacologica Sinica·2025Open Access
CarsiDock-Cov: A deep learning-guided approach for automated covalent docking and screening
Acta Pharmaceutica Sinica B·2025· 5 citedOpen Access
Protein–peptide docking with a rational and accurate diffusion generative model
Nature Machine Intelligence·2025· 4 cited
Drug Resistance Predictions Based on a Directed Flag Transformer
Advanced Science·2025· 3 citedOpen Access
Cancer immunotherapy nursing care from 2004 to 2023: a bibliometric analysis
Frontiers in Oncology·2025Open Access
HawkDock version 2: an updated web server to predict and analyze the structures of protein–protein complexes
Nucleic Acids Research·2025· 18 citedOpen Access
Benchmarking AI-powered docking methods from the perspective of virtual screening
Nature Machine Intelligence·2025· 24 cited
Comprehensive Evaluation of End-Point Free Energy Methods in DNA–Ligand Interaction Predictions
Journal of Chemical Information and Modeling·2025· 4 cited
Drug Resistance Predictions Based on a Directed Flag Transformer.
PubMed·2025Open Access
ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning
Nature Communications·2024· 20 citedOpen Access
CovalentInDB 2.0: an updated comprehensive database for structure-based and ligand-based covalent inhibitor design and screening
Nucleic Acids Research·2024· 21 citedOpen Access
Leveraging language model for advanced multiproperty molecular optimization via prompt engineering
Nature Machine Intelligence·2024· 30 cited
DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery
Journal of Chemical Information and Modeling·2024· 33 cited
A novel framework for evaluating the impact of carbon subsidies and taxes on Africa’s energy industry using optimization modelling
Environment Development and Sustainability·2024· 2 cited
Thulium fiber laser versus high-power Holmium:YAG laser in mini-endoscopic combined intrarenal surgery for treatment of kidney stones: a practical comparison
European Urology·2024
Multiscale topology in interactomic network: from transcriptome to antiaddiction drug repurposing
Briefings in Bioinformatics·2024· 12 citedOpen Access
Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA–ligand complexes
Physical Chemistry Chemical Physics·2024· 22 cited
Efficient and accurate large library ligand docking with KarmaDock
Nature Computational Science·2023· 134 cited
Self-Supervised Triplet Contrastive Learning for Classifying Endometrial Histopathological Images
IEEE Journal of Biomedical and Health Informatics·2023· 8 cited
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Frequent Co-authors

Tingjun Hou(25), Dejun Jiang(14), Xujun Zhang(14), Chang‐Yu Hsieh(13), Yafeng Deng(12), Jike Wang(11), Yu Kang(11), Zhenhua Wu(9), Dongsheng Cao(9), Odin Zhang(9), Peichen Pan(8), Chao Shen(8), Xiaorui Wang(7), Ercheng Wang(5), Huifeng Zhao(5), Zhenxing Wu(5), Shukai Gu(5), Gaoqi Weng(4), Dan Li(4), Wei Chen(4)