Xujun Zhang

Pharmaceutical Biotechnology (Czechia) — Czech Republic

Computer Science · Physical Sciences

30h-index2.8kcitations103works8.32yr avg
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Research Topics

Computational Drug Discovery Methods(43), Protein Structure and Dynamics(21), Machine Learning in Materials Science(19), Bioinformatics and Genomic Networks(8), Microbial Natural Products and Biosynthesis(6)

Publications103 total

Computational and AI-Driven Ecosystem for Structure-Based Covalent Drug Discovery
Accounts of Chemical Research·2026
MetalloDock: Decoding Metalloprotein–Ligand Interactions via Physics-Aware Deep Learning for Metalloprotein Drug Discovery
Journal of the American Chemical Society·2026· 1 cited
Unlocking the application potential of AlphaFold3-like approaches in virtual screening
Chemical Science·2025Open Access
A virtual platform for automated hybrid organic-enzymatic synthesis planning
Nature Communications·2025Open Access
Accelerating Covalent Drug Discovery: Recent Advances in Covalent Docking Tools
Wiley Interdisciplinary Reviews Computational Molecular Science·2025
ECloudGen: leveraging electron clouds as a latent variable to scale up structure-based molecular design
Nature Computational Science·2025
Graph Neural Networks in Modern AI-Aided Drug Discovery
Chemical Reviews·2025· 15 cited
A study of English teaching strategies driven by big data
Journal of Computational Methods in Sciences and Engineering·2025
CarsiDock-Cov: A deep learning-guided approach for automated covalent docking and screening
Acta Pharmaceutica Sinica B·2025· 5 citedOpen Access
BioScore: A Foundational Scoring Function For Diverse Biomolecular Complexes
arXiv (Cornell University)·2025Open Access
ChargeNet: E(3) Equivariant Graph Attention Network for Atomic Charge Prediction
Journal of Chemical Information and Modeling·2025· 1 cited
LumiCharge: Spherical Harmonic Convolutional Networks for Atomic Charge Prediction in Drug Discovery
The Journal of Physical Chemistry Letters·2025
Graph Neural Networks in Modern AI-aided Drug Discovery
arXiv (Cornell University)·2025Open Access
Token-Mol 1.0: tokenized drug design with large language models
Nature Communications·2025· 9 citedOpen 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
AutoLoop: a novel autoregressive deep learning method for protein loop prediction with high accuracy
arXiv (Cornell University)·2025Open 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
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
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Frequent Co-authors

Tingjun Hou(28), Chao Shen(17), Yu Kang(15), Chang‐Yu Hsieh(14), Hongyan Diao(14), Dejun Jiang(11), Dongsheng Cao(11), Hongyan Du(11), Peichen Pan(10), Yafeng Deng(9), Lei Xu(9), Jike Wang(8), Wenbiao Chen(8), Odin Zhang(8), Zhenhua Wu(7), Kefan Bi(6), Zhe Wang(5), Feiya Fu(5), Hongyan Diao(5), Dan Li(5)