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Bioinformatics & Cheminformatics

🤖 Machine Learning & Deep Learning ⚙️ Molecular Dynamics Simulations 🌐 Database & Tool & Web

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1. Research

Computer-Aided Drug Screening and Design (CADD & AIDD & MD)

• Computational Toxicology & Network Toxicology & Network Pharmacology
• Computer-Aided Drug Screening and Design

Computer-Aided Binder Design (Protein & Nanobody)

• Targeting Binder Screening and Analysis
• Targeting Binder Inverse Generation and Folding

2. Publications

• [1] FirstMao J, Song Y, Kong M, Guo Y, Liu Y, Pu X. ACS Applied Materials & Interfaces. 2026 Feb 4;18(4):6433-6451.link
• [2] FirstMao J, Luo QQ, Zhang HR, Zheng XH, Shen C, Qi HZ, Hu ML, Zhang H. Chemico-Biological Interactions. 2022 Jan 25;352:109784.link
• [3] CorrPan CC, Yang CM, Mao J*. Asian Journal of Psychiatry. 2025 Sep;111:104674.link
• [4] Co-1stYang MH, Mao J#, Zhu JH, Zhang H, Ding L. Life Sciences. 2022 Apr 30:120583.link
• [5] Co-1stLi YL, Mao J#, Tian XF, Song H, Ren JX. Journal of Molecular Structure. 2025 Mar 5;1324:140905.link
• [6] Co-1stLi YL, Mao J#, Cheng Z, Zhou XY, Zhang DN, Li YZ, Cao ZX, Ren JX. Molecular Diversity. 2026 Feb;30(1):571-593.link
• [7] Co-1stLi YL, Mao J#, Zhou XY, Zhang DN, Li YZ, Cao ZX, Ren JX. Molecular Diversity. 2026 Apr 4. PMID: 41934566.link
• [8] Co-1stZhang H, Mao J#, Qi HZ, Xie HZ, Shen C, Liu CT, Ding L. Food and Chemical Toxicology. 2020 Sep;143:111513.link
• [9] Co-1stZhang H, Mao J#, Yang YL, Liu CT, Shen C, Zhang HR, Xie HZ, Ding L. Journal of Cellular Biochemistry. 2021 Nov;122(11):1609-1624.link
• [10] Co-1stZhang H, Mao J#, Qi HZ, Ding L. Molecular Diversity. 2020 Nov;24(4):1281-1290.link
• [11] Kong M, Chen X, Mao J, Yu J, Song YP, Guo YZ, Pu XM. Journal of Chemical Theory and Computation. 2025 Oct 14;21(19):9669-9686.link
• [12] Hu J, Yang SR, Mao J, Shi CJ, Wang GC, Liu YJ, Pu XM. Journal of Alloys and Compounds. 2023, 947, 169479.link
• [13] Zhang H, Qi HZ, Mao J, Zhang HR, Luo QQ, Hu ML, Shen C, Ding L. Bioorganic Chemistry. 2022 Mar 12;122:105722.link
• [14] Zhang H, Liu CT, Mao J, Shen C, Xie RL, Mu B. Toxicology in Vitro. 2020 Jun;65:104812.link
• [15] Zhang H, Shen C, Liu RZ, Mao J, Liu CT, Mu B. Journal of Applied Toxicology. 2020 Sep;40(9):1198-1209.link
• [16] Chen X, Wang K, Chen J, Wu C, Mao J, Song Y, Liu Y, Shao Z, Pu X. Nature Communications. 2024 Sep 16;15(1):8130.link
• [17] Fourth inventor — 基于深度学习和计算模拟的蛋白质变构调节剂的识别方法,中国发明专利,专利号:ZL202211500668.3.
• [18] First Author [Under Review] — NBsPocket: A Computational Platform Integrating an Engineered Pocket Database for Hapten-Specific Nanobody Rational Screening and Analysis.
• [19] Co-first Author [Under Review] — Bridging Machine Learning and Physics: Blood-Brain Barrier Permeability Prediction and Molecular Dynamics Validation.

3. Links

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