Peichen Pan

Zhejiang Lab — China

Computer Science · Physical Sciences

32h-index4.0kcitations104works8.72yr avg
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Research Topics

Computational Drug Discovery Methods(47), Protein Structure and Dynamics(19), Machine Learning in Materials Science(13), Protein Kinase Regulation and GTPase Signaling(10), Chemical Synthesis and Analysis(9)

Publications104 total

Unlocking the application potential of AlphaFold3-like approaches in virtual screening
Chemical Science·2025Open Access
ECloudGen: leveraging electron clouds as a latent variable to scale up structure-based molecular design
Nature Computational Science·2025
Harnessing deep statistical potential for biophysical scoring of protein-peptide interactions
Acta Pharmacologica Sinica·2025Open Access
Discovery of adamantyl derivatives as potent and selective TRPM2 inhibitors with significantly reduced hERG liability
European Journal of Medicinal Chemistry·2025· 1 cited
CarsiDock-Cov: A deep learning-guided approach for automated covalent docking and screening
Acta Pharmaceutica Sinica B·2025· 5 citedOpen Access
Design and Synthesis of PA<sub>N</sub> Endonuclease Inhibitors through Spirocyclization Strategy against Influenza A Virus
Journal of Medicinal Chemistry·2025· 2 cited
A Multi‐Objective Molecular Generation Method Based on Pareto Algorithm and Monte Carlo Tree Search
Advanced Science·2025· 9 citedOpen Access
A Knowledge‐Guided Graph Learning Approach Bridging Phenotype‐ and Target‐Based Drug Discovery
Advanced Science·2025· 6 citedOpen Access
Discovery of antimicrobial peptides with notable antibacterial potency by an LLM-based foundation model
Science Advances·2025· 58 citedOpen Access
Deep lead optimization enveloped in protein pocket and its application in designing potent and selective ligands targeting LTK protein
Nature Machine Intelligence·2025· 18 cited
Discovery of <i>N</i>-(1,2,4-Thiadiazol-5-yl)benzo[<i>b</i>]oxepine-4-carboxamide Derivatives as Novel Antiresistance Androgen Receptor Antagonists
Journal of Medicinal Chemistry·2025· 1 cited
ADMET evaluation in drug discovery: 21. Application and industrial validation of machine learning algorithms for Caco-2 permeability prediction
Journal of Cheminformatics·2025· 11 citedOpen Access
Improving the Reliability of Language Model-Predicted Structures as Docking Targets through Geometric Graph Learning
Journal of Medicinal Chemistry·2025· 7 cited
Deep Learning-Driven Insights into Enzyme–Substrate Interaction Discovery
Journal of Chemical Information and Modeling·2024· 4 cited
Correction: FragGen: towards 3D geometry reliable fragment-based molecular generation
Chemical Science·2024Open Access
ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning
Nature Communications·2024· 20 citedOpen Access
Discovery of 5-Nitro-<i>N</i>-(3-(trifluoromethyl)phenyl) Pyridin-2-amine as a Novel Pure Androgen Receptor Antagonist against Antiandrogen Resistance
Journal of Medicinal Chemistry·2024· 1 cited
Deep Lead Optimization: Leveraging Generative AI for Structural Modification
Journal of the American Chemical Society·2024· 36 cited
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
In-depth theoretical modeling to explore the mechanism of TPX-0131 overcoming lorlatinib resistance to ALKL1196M/G1202R mutation
Computers in Biology and Medicine·2024· 4 cited
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Frequent Co-authors

Tingjun Hou(46), Youyong Li(22), Huiyong Sun(19), Dan Li(15), Yu Kang(12), Sheng Tian(11), Lei Xu(10), Mingyun Shen(9), Xujun Zhang(8), Chang‐Yu Hsieh(8), Yafeng Deng(7), Xiaotian Kong(7), Huidong Yu(7), Feng Zhu(6), Chao Shen(6), Dan Li(5), Zhenhua Wu(4), Hongyan Du(4), Dejun Jiang(4), Odin Zhang(4)