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Author

Shukai Gu

Observed name: Shu-kai Gu
ORCID: 0009-0001-0471-6140
Observed ORCID: 0009-0001-0471-6140
OpenAlex ID: A5047501656
Benchmarking AI-powered docking methods from the perspective of virtual screening
2025 · Shukai Gu, Chao Shen, et al. · Nature Machine Intelligence · 61
HawkDock version 2: an updated web server to predict and analyze the structures of protein–protein complexes
2025 · Xujun Zhang, Linlong Jiang, et al. · Nucleic Acids Research · 52
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Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?
2023 · Shukai Gu, Chao Shen, et al. · Briefings in Bioinformatics · 44
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CovalentInDB 2.0: an updated comprehensive database for structure-based and ligand-based covalent inhibitor design and screening
2024 · Hongyan Du, Xujun Zhang, et al. · Nucleic Acids Research · 34
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Unlocking the application potential of AlphaFold3-like approaches in virtual screening
2025 · Chao Shen, Xujun Zhang, et al. · Chemical Science · 23
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PepPCBench is a Comprehensive Benchmarking Framework for Protein–Peptide Complex Structure Prediction
2025 · Silong Zhai, Huifeng Zhao, et al. · Journal of Chemical Information and Modeling · 22
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Artificial intelligence methods in kinase target profiling: Advances and challenges
2023 · Shukai Gu, Huanxiang Liu, et al. · Drug Discovery Today · 20
DiffMC‐Gen: A Dual Denoising Diffusion Model for Multi‐Conditional Molecular Generation
2025 · Yuwei Yang, Shukai Gu, et al. · Advanced Science · 16
Evaluation of AlphaFold2 Structures for Hit Identification across Multiple Scenarios
2024 · Shukai Gu, Yuwei Yang, et al. · Journal of Chemical Information and Modeling · 14
CarsiDock-Cov: A deep learning-guided approach for automated covalent docking and screening
2025 · Chao Shen, Hongyan Du, et al. · Acta Pharmaceutica Sinica B · 12
Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems
2023 · Yihao Zhao, Jintu Zhang, et al. · The Journal of Physical Chemistry Letters · 11
A virtual platform for automated hybrid organic-enzymatic synthesis planning
2025 · Xiaorui Wang, Xiaodan Yin, et al. · Nature Communications · 6
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In-depth theoretical modeling to explore the mechanism of TPX-0131 overcoming lorlatinib resistance to ALKL1196M/G1202R mutation
2024 · Xing Zhang, Jianbo Tong, et al. · Computers in Biology and Medicine · 6
VsNsbench: evaluating AlphaFold3-embed induced-fit mechanism for enhanced virtual screening
2026 · Shu-kai Gu, Chao Shen, et al. · Acta Pharmacologica Sinica · 5
Graph-based deep learning approach for high-throughput protein-DNA interaction scoring
2025 · Yi-hao Zhao, Ying Wang, et al. · Acta Pharmacologica Sinica · 2
AMGC is a multiple-task graph neutral network for epigenetic target profiling
2024 · Shukai Gu, Lingjie Bao, et al. · Cell Reports Physical Science · 2
Facilitating structure-based drug discovery with an artificial intelligence-driven virtual screening platform
2026 · Shukai Gu, Xujun Zhang, et al. · Nature Protocols · 1
PROTAC-DB 4.0: an expanded knowledgebase of targeted protein degradation modalities with AI-powered knowledge discovery
2026 · Jingxuan Ge, Chen Yin, et al. · Nucleic Acids Research
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Works count: 18
Citation count: 331
H-index: 11
I10-index: 11
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