姚小軍 Yao Xiaojun



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姚小軍博士,現任職澳門理工大學應用科學學院教授。在Nature.Mach. Intell., Pharmacol Ther., Brief. Bioinf, Cancer Lett., Antioxid Redox Signal., Cell Death Dis., Pharmacol Res.,  Chem. Eng. J.等刊物上作為第一作者或通訊作者發表學術論文160餘篇。發表的論文被引用被引用16,000餘次。主持和完成國家自然科學基金,澳門科學技術發展基金及橫向課題20餘項。


2002.1-2004.12 巴黎第七大學 化學信息與理論化學 博士
1998.9-2003.7   蘭州大學化學化工學院 分析化學 博士
1994.9-1998.7   蘭州大學化學系 高分子化學 學士

2023.7--至今     澳門理工大學,應用科學學院,教授
2013.7-2023.6  澳門科技大學,中藥質量研究國家重點實驗室,教授
2005.1-2013.6  蘭州大學,化學化工學院,教授


  • 人工智能藥物發現
  • 藥物和靶標相互作用的多尺度分子模擬
  • 分子靶向抗腫瘤候選藥物的發現及作用機理研究


  1. Y, Li; C, Hsieh; R, Lu; X, Gong; X, Wang; P, li; S, Liu; Y, Tian; D, Jiang; J, Yan; Q, Bai; H, Liu; S, Zhang; X, Yao*, An adaptive graph learning method for automated molecular interactions and properties predictions, Nat Mach Intell. 2022, 4: 645-651.
  2. J, Zhang; P, Liu; J, Chen; D, Yao; Q, Liu; J, Zhang; H, Zhang; E, Leung*; X, Yao*; L, Liu*, Upgrade of chrysomycin A as a novel topoisomerase II inhibitor to curb KRAS-mutant lung adenocarcinoma progression, Pharmacol Res. 2022, 187:106565.
  3. J, Zhang; J, Zhang; Q, Liu; X, Fan; E, Leung*; X, Yao*; L, Liu*, Resistance looms for KRAS G12C inhibitors and rational tackling strategies, Pharmacol Ther. 2022, 229:108050
  4. X, Wang; Z, Jiang; C, Xu; W, Meng; P, Liu; Y, Zhang; C, Xie; J, Xu; Y, Xie; T, Liang; H, Yan; X, Fan; X, Yao*; Q, Wu*; E, Leung*, Andrographolide suppresses non-small-cell lung cancer progression through induction of autophagy and antitumor immune response, Pharmacol Res. 2022, 179:106198
  5. E, Leung*; J, Huang; J, Zhang; J, Zhang; M, Wang; Y, Zhu; Z, Meng; H, Yu; E, Neher; L, Ma*; X, Yao*, Novel Anticancer Strategy by Targeting the Gut Microbial Neurotransmitter Signaling to Overcome Immunotherapy Resistance, Antioxid Redox Signal. 2022,38:298-315 
  6. Zhang, Q.; Zhao, N.; Meng, X.; Yu, F.; Yao, X.; Liu, H.* The prediction of protein–ligand unbinding for modern drug discovery. Expert. Opin. Drug Discov. 2022, 17, 191-205.
  7. X, Wang; Y, Li; J, Qiu; G, Chen; H, Liu; B, Liao*; C, Hsieh*; X, Yao*, RetroPrime: A Diverse, plausible and Transformer-based method for Single-Step retrosynthesis predictions, Chem Eng J. 2021, 420:129845
  8. Y, Li; P, Li; X, Yang; C, Hsieh; S, Zhang; X, Wang; R, Lu; H, Liu; X, Yao*, Introducing block design in graph neural networks for molecular properties prediction, Chem Eng J. 2021, 414:128817
  9. P, Li; Y, Li; C, Hsieh; S, Zhang; X, Liu; H, Liu; S, Song*; X, Yao*, TrimNet: learning molecular representation from triplet messages for biomedicine, Brief Bioinform. 2021, 22:bbaa266
  10. Q, Wang; X, Shao; E, Leung; Y, Chen*; X, Yao*, Selectively targeting individual bromodomain: Drug discovery and molecular mechanisms, Pharmacol Res. 2021, 172:105804
  11. Z, Jiang; W, Wang; C, Xu; Y, Xie; X, Wang; Y, Zhang; J, Huang; M, Huang; C, Xie; P, Liu; X, Fan; Y, Ma; P, Yan; L, Liu; X, Yao*; Q, Wu*; E, Leung*, Luteolin and its derivative apigenin suppress the inducible PD-L1 expression to improve anti-tumor immunity in KRAS-mutant lung cancer, Cancer Lett. 2021, 515: 36-48.
  12. H, Lai; X, Fan; R, Li; Y, Wang; J, Zhang; L, Liu; E, Neher; X, Yao*; E, Leung*, Roles of Ion Fluxes, Metabolism, and Redox Balance in Cancer Therapy, Antioxid Redox Sign. 2021, 34: 1108-1127.
  13. F, Wang; W, Ye; S, Wang; Y, He; H, Zhong; Y, Wang; Y, Zhu; J, Han; Z, Bing; S, Ji; H, Liu*; X, Yao*, Discovery of a new inhibitor targeting PD-L1 for cancer immunotherapy, Neoplasia. 2021, 23: 281-293.
  14. J, Han; Y, Zhu; D, Pan; H, Xue; S, Wang; Y, Peng; H, Liu*; Y, He*; X, Yao*, Discovery of pentapeptide-inhibitor hits targeting FKBP51 by combining computational modeling and X-ray crystallography, Comput Struct Biotechnol J. 2021, 19: 4079-4091.
  15. W, Wang; L, Mao; H, Lai; Y, Wang; Z, Jiang; W, Li; J, Huang; Y, Xie; C, Xu; P, Liu; Y, Li*; E, Leung*; X, Yao*, Dolutegravir derivative inhibits proliferation and induces apoptosis of non-small cell lung cancer cells via calcium signaling pathway, Pharmacol Res. 2020, 161: 105129
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