Xiaojun Yao

Macao Polytechnic University — MO

Computer Science · Physical Sciences

28h-index3.1kcitations131works6.62yr avg
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Research Topics

Computational Drug Discovery Methods(29), Protein Structure and Dynamics(12), Machine Learning in Materials Science(11), Protein Degradation and Inhibitors(8), Biosensors and Analytical Detection(7)

Publications131 total

De novo covalent drug generation with enhanced drug-likeness and safety
Communications Biology·2026Open Access
Design of RGD-functionalized GSH-responsive pegylated polymeric protacs for selective BRD4 degradation and EndMT-driven cardiac fibrosis inhibition
Journal of Nanobiotechnology·2026Open Access
Upgrade of indirubin to curb prostate cancer progression as a novel NF-κB signaling pathway inhibitor
SSRN Electronic Journal·2026Open Access
Spatial Management and Ecological Wisdom of Ancient Human Settlements in the Yiluo River Basin (Luoyang Section), China
Sustainability·2025Open Access
Efficient Generation of Protein and Protein–Protein Complex Dynamics via SE(3)-Parameterized Diffusion Models
Journal of Chemical Information and Modeling·2025
MPBuild: An Automated Pipeline for High-Fidelity Membrane Protein Simulation System Construction
Journal of Chemical Theory and Computation·2025
Design, Synthesis and Antiproliferative Activity Studies of Novel 1,2,3-Triazole-Urea Hybrids
Drug Design Development and Therapy·2025· 1 citedOpen Access
Integrated Machine Learning and Structure-Based Virtual Screening Identify Osimertinib as a TNIK Inhibitor for Idiopathic Pulmonary Fibrosis
Journal of Chemical Information and Modeling·2025· 2 cited
Pharmacophore-guided production of high-affinity antibodies for rapid detection of antipyrine in food and environment
Journal of Hazardous Materials·2025· 2 cited
PepPCBench is a Comprehensive Benchmarking Framework for Protein–Peptide Complex Structure Prediction
Journal of Chemical Information and Modeling·2025· 6 cited
Well-Tempered Metadynamics Simulations Combined with Free Energy Landscape Analysis Uncover the Conformational Transition Pathway of the DYG Motif in LRRK2
ACS Chemical Neuroscience·2025· 3 cited
Discovery of Putative GyrB Inhibitors against Mycobacterium tuberculosis: A Combined Virtual Screening and Experimental Study
Current Medicinal Chemistry·2025· 1 cited
Fc-Binding Cyclopeptide Induces Allostery from Fc to Fab: Revealed Through in Silico Structural Analysis to Anti-Phenobarbital Antibody
Foods·2025· 1 citedOpen Access
Discovery and Characterization of Novel Receptor-Interacting Protein Kinase 1 Inhibitors Using Deep Learning and Virtual Screening
ACS Chemical Neuroscience·2025· 1 cited
A Specialized and Enhanced Deep Generation Model for Active Molecular Design Targeting Kinases Guided by Affinity Prediction Models and Reinforcement Learning
Journal of Chemical Information and Modeling·2025· 4 cited
DiffMC‐Gen: A Dual Denoising Diffusion Model for Multi‐Conditional Molecular Generation
Advanced Science·2025· 8 citedOpen Access
MultiCTox: Empowering Accurate Cardiotoxicity Prediction through Adaptive Multimodal Learning
Journal of Chemical Information and Modeling·2025· 5 cited
SQ-DiffuPep: A multimodal information-guided quantitative latent diffusion model for antimicrobial peptide discovery
Information Fusion·2025· 7 cited
Syn-MolOpt: a synthesis planning-driven molecular optimization method using data-derived functional reaction templates
Journal of Cheminformatics·2025· 3 citedOpen Access
Design, synthesis and activity evaluation of 4-(quinoline-2-yl)aniline derivatives as SARS-CoV‑2 main protease inhibitors
Bioorganic & Medicinal Chemistry·2025· 1 cited
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Frequent Co-authors

Elaine Lai‐Han Leung(15), Zebo Jiang(10), Qibiao Wu(10), Yuwei Wang(9), Xing‐Xing Fan(9), Liang Liu(7), Tingjun Hou(7), Jumin Huang(6), Ying Xie(6), Chun Xie(6), Liang Liu(6), Zhi‐Hong Jiang(5), Ya‐Jia Xie(5), Runze Li(5), Dongsheng Cao(5), Yizhong Zhang(4), Wenjun Wang(4), Zhongqiu Liu(4), Peiyu Yan(4), Hudan Pan(4)