中山大学教授、中国科学院健康与医学技术研究所/中国科学院合肥肿瘤医院医学大数据中心主任、英国皇家化学会Fellow (FRSC)、中科院深圳先进研究院特聘研究员、香港中文大学(深圳)铁代谢联合实验室主任、中国生物医药产业链创新转化联合体(CBIITA)人工智能专业委员会和数据要素专业委员会副主委、中国科学技术大学大数据校友会荣誉顾问。徐峻1988毕业于中国科学技术大学近代化学系，获理学博士学位、历任澳大利亚国立大学和加拿大McGill大学博士后、匹兹堡大学兼职教授、勃林格-殷格翰（Boehringer Ingelheim）北美研发中心药物设计负责人、BIO-RAD萨特勒实验室研发部总监，BioFocus DPI制药公司研发总监。主要研究方向：AI算法在药学(抗衰老/抗代谢性疾病、抗癌、抗感染类药物研究领域)和医学信息学领域中的应用。徐峻在国际主要学术杂志发表研究论文140多篇，转让授权发明专利30多项。代表性专著：《药物发现方法学——研究范式的演化》(科学出版社，2023年，ISBN: 978-7-03-076100-2)。

徐峻2009年从美国制药工业界重返学术界，创建中山大学药物分子设计研究中心，是我国人工智能在药物发现研究领域的早期探索者(始于1983年)。徐峻曾参与国家超级计算广州中心的创建、主持国家新药创制科技重大专项、国家自然科学基金、广东省前沿与关键技术创新(省重大科技)专项、广州超级计算应用研发与扶持专项、广州市产学研协同创新重大专项、参与主持科技部重大研发专项(基于非正交定域分子轨道的线性标度含时密度泛函理论的计算)。

徐峻的研究领域横跨化学、药学和信息科学。长期在科研和教学第一线上从事药物发现实验研究和药物分子设计方法学原创理论和方法研究。自上世纪80年代末发表图映射/子图匹配/超图匹配统一算法以来，几十年如一地坚持发展药物分子设计学原创理论和方法，并将这些理论和方法用于原创药物研究的实践中。其重要代表性研究成果如下：

• 1990年代：分子图识别算法GMA(Jun Xu*, GMA: A Generic Match Algorithm for structural Homorphism, Isomorphism, Maximal Common Substructure Match and Its Applications, J. Chem. Inf. Comput. Sci., 1996, 36: 25-34), 文中包括4个新图论定理、8个新图论算法，成为国际主流关系式化学结构数据库(RS3, Accelrys公司产品)的检索引擎。

• 1990年代：解析蛋白质多维多量子NMR谱的模糊图算法CPA(Jun Xu* and Bryan C. Sanctuary, CPA: constrained partitioning algorithm for initial assignment of protein 1H resonance from DQF-COSY and TOCSY, J. Chem. Inf. Comput. Sci., 1993, 33(3): 490-500)，成为国际主要分子设计软件公司Tripos的蛋白质结构解析软件产品Capri。

• 2000年代：巨量分子图簇分类算法SCA(Jun Xu*, A New Approach to Find Natural Chemical Structure Classes, J. Medicinal Chemistry, 2002, 45, 5311-5320)

• 2000年代：Jun Xu* and J. Stevenson, Drug-Like Index: A New Approach to Measure Drug-Like Compounds and Their Diversity, J. Chem. Inf. Comput. Sci., 2000, 40(3): 1177-1187.)，国际上划分化学结构的工具，被称为SCA-plot，主流分子设计软件MOE的模块(加拿大CCG公司出品)。

• 2010年代：基于药物分子三维结构叠合的相似度并行算法WEGA(Xin Yan, Jiabo Li*, Zhihong Liu, Minghao Zheng, Hu Ge, Jun Xu*, Enhancing Molecular Shape Comparison by Weighted Gaussian Functions, J. Chem. Inf. Model., 2013, 53(8):1967–1978)，中国和美国授权专利。

• 2017年：药物分子化学基元从头生成算法DSGA(He Peng, Zhihong Liu, Xin Yan, Jian Ren* and Jun Xu*, A de novo substructure generation algorithm for identifying the privileged chemical fragments of liver X, Scientific Reports, 2017, 77: 11121-11138)。

他和他的团队近年来的主要研究成果简述如下：

· 从中药苍术发现肺纤维化抑制剂ATD，它选择性地抑制TGF-βR1 的循环，其靶标为Vimentin (VIM)。确定VIM为治疗肺纤维化的新靶标，而ATD为抗肺纤维化的新骨架先导化合物。Hao M, Guan Z, Zhang Z, Ai H, Peng X, Zhou H, Xu J, Gu Q. Atractylodinol prevents pulmonary fibrosis through inhibiting TGF-β receptor 1 recycling by stabilizing vimentin. Mol Ther. 2023 Oct 4;31(10):3015-3033.

· 出版《药物发现方法学: 研究范式的演化》专著，全书42万字，科学出版社，2023年10月出版发行，北京，ISBN: 978-7-03-076100-2。

· 发现sRANKL-RANK选择性小分子抑制剂，用于抗骨质疏松靶向制剂。Dane Huang, Chao Zhao, Ruyue Li, Bingyi Chen, Yuting Zhang, Zhejun Sun, Junkang Wei, Huihao Zhou*, Qiong Gu*, Jun Xu*, Identifying Small Molecular Binding Site to Selectively Inhibit sRANKL-RANK Interactions for Anti-osteoporosis Drug Discovery, Nature Communications, 2022, 13:5338。

· 发现NCOA4−FTH1的小分子抑制剂化合物9a，作为铁死亡的新机制。作为新型抗AML、缺血性脑中风等疾病的潜在疗法， 9a系列的化合物已经进入临床前研究阶段。Yuying Fang, Xiucai Chen, Qingyun Tan, Huihao Zhou, Jun Xu,* and Qiong Gu*, Inhibiting Ferroptosis through Disrupting the NCOA4−FTH1 Interaction: A New Mechanism of Action, ACS Cent. Sci. 2021, 7, 980-989。

· 建立铁死亡配体数据库。Yating Lin, Jun Xu* and Qiong Gu*, FerroLigandDB: A Ferroptosis Ligand Database of Structure-activity Relations, J. Chem. Inf. Model., 2024, 64(13):5052-5062.

· 发现RbCl显著延长了线虫的寿命并增强了其抗应激能力，而不干扰其繁殖力；RbCl通过调节AMPK/FOXO途径延缓衰老。Mengjiao Hao, , Zhikang Zhang, Yijun Guo, Huihao Zhou, Qiong Gu*, Jun Xu*, Rubidium chloride increases lifespan through an AMPK/FOXO-dependent pathway in Caenorhabditis elegans,  J Gerontol A Biol Sci Med Sci, 2022, Vol. 77, No. 8, 1517–1524。

· 发表基于人工智能循环神经网络-自专注机制的药物分子合成反应可行性算法。Su, S., Yang, Y., Gan, H., Zheng, S., Gu, F., Zhao, Z.* and Xu, Jun*, Predicting the Feasibility of Copper (I)-catalyzed Alkyne-Azide Cycloaddition Reactions Using Recurrent Neural Network with a Self-Attention Mechanism, J. Chem. Inf. Model., 60,3, 1165-1174。

· 发表基于深度学习方法的药物-蛋白质相互作用预测算法。Shuangjia Zheng, Yongjian Li, Sheng Chen, Jun Xu* and Yuedong Yang*, Predicting drug–protein interaction using quasivisual question answering system, Nature Intelligence, 2020, 2, 134-140)。

· 发表基于化学基元的药物分子设计学原创理论和方法。Chao Zhao, Dane Huang, Ruyue Li, Yida Xu, Shimin Su, Qiong Gu*, and Jun Xu*, Identifying novel anti-osteoporosis leads with a chemotype-assembly approach, J. Med. Chem., 2019, 62(12), 5885-5900)。

· 发表基于句法模式识别的人工智能药物设计算法。Shuangjia Zheng, Xin Yan*, Yuedong Yang and Jun Xu*. Identifying Structure-Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism. Journal of Chemical Information and Modeling, 2019, 59, 2, 914-923。

· 发表基于拓扑图卷积和注意力机制的人工智能药物设计算法。Xiuming Li, Xin Yan*, Qiong Gu, Huihao Zhou, Di Wu and Jun Xu*. DeepChemStable: Chemical Stability Prediction with Attention-based Graph Convolution Network, J. Chem. Inf. Model, 2019, 59, 1044-1049。

徐峻主讲的课程有：《药物设计》(本科)、《药学前沿》(本科)、《药物设计导论》(研究生)；参讲《现代药学概论》、《新药研制原理与技术》、《现代药物发现中的关键技术》、《药物化学II》。

徐峻和他的团队发表的部分论文列表如下：

2024

1. Mengyang Xu, Biying Zhu, Xiuye Cao, Shannai Li, Dan Li, Huihao Zhou, Vesa M Olkkonen, Wenbin Zhong*, Jun Xu*, Daoguang Yan*, OSBP-Related Protein 5L Maintains Intracellular IP3/Ca2+ Signaling and Proliferation in T Cells by Facilitating PIP2 Hydrolysis, The Journal of Immunology, Volume 204, Issue 5, March 2020, Pages 1134–1145。

2. Larrue C, Mouche S, Angelino P, Sajot M, Birsen R, Kosmider O, Mckee T, Vergez F, Recher C, Mas VM, Gu Q, Xu J, Tsantoulis P, Sarry JE, Tamburini J. Targeting ferritinophagy impairs quiescent cancer stem cells in acute myeloid leukemia in vitro and in vivo models. Sci Transl Med. 2024,16(757),eadk1731。

3. Peng, Xing; Zhang, Zhikang; Zhang, Yuting; Zhou, Huihao; Li, Wenqi; Dai, Minxian; Shang, Jinsai; Xu, Jun*; Gu, Qiong*, Discovery of Novel neo-Clerodane Derivatives as Potent Dual-functional Anti-osteoporosis Agents Through Targeting PPARγ, Journal of Medicinal Chemistry, 2024, 67(17):15738-15755。

4. Yating Lin, Jun Xu* and Qiong Gu*, FerroLigandDB: A Ferroptosis Ligand Database of Structure-activity Relations, J. Chem. Inf. Model., 2024, 64, 13, 5052–5062。

5. Haopeng Ai, Deyin Wu, Huihao Zhou, Jun Xu*, and Qiong Gu*, dMXP: A De Novo Small-Molecule 3D Structure Predictor with Graph Attention Networks, J. Chem. Inf. Model., 2024, 64, 9, 3744-3755。

2023

6. Jun Xu, Drug Discovery Methodology: Evolving Paradigm, Science Press, October, 2023.徐峻著，药物发现方法学: 研究范式的演化，北京，科学出版社，2023年10月，ISBN: 978-7-03-076100-2

7. Mengjiao Hao, Zhuoji Guan, Zhikang Zhang, Haopeng Ai, Xing Peng, Huihao Zhou, Jun Xu*, Qiong Gu*, Atractylodinol prevents pulmonary fibrosis through inhibiting TGF-β receptor 1 recycling by stabilizing vimentin, Molecular Therapy, 2023, 31(10):3015-3033。

8. Hui-Xian Liang, Meng-Jiao Hao, Guang-Yu Zhang, Hou-Jin Li, Wen-Zhe Ma, Jun Xu, and Wen-Jian Lan*, Lentinuses A–B, two alkaloids from the marine-derived fungus Lentinus sajor-caju with potent anti-pulmonary fibrosis activity, Fitoterapia, 2023, 105433 。

9. Lu Han, Zhiteng Liu, Yingchen Ju, Bingyi Chen, Taotao Zou, Junjian Wang, Jun Xu, Qiong Gu, Xianglei Yang and Huihao Zhou, The binding mode of orphan glycyl-tRNA synthetase with tRNA supports the synthetase classification and reveals large domain movements, Science Advances, 2023, 9(6),eadf1027.

2022

10. Hao Chen, Pei Hua, Dane Huang, Yuting Zhang, Huihao Zhou, Jun Xu, and Qiong Gu*, Discovery of Spiro[pyrrolidine-3,3’-oxindole] LXRβ Agonists for the Treatment of Osteoporosis, J. Med. Chem. 2023, 66, 1, 752–765。

11. Bao Cheng, Zhengjun Cai, Ziqing Luo, Siting Luo, Zhiteng Luo, Yanfang Cheng, Ying Yu, Junsong Guo, Yingchen Ju, Qiong Gu, Jun Xu, Xianxing Jiang,* Geng Li,* and Huihao Zhou*, Structure-Guided Design of Halofuginone Derivatives as ATP-Aided Inhibitors Against Bacterial Prolyl-tRNA Synthetase, Journal of Medicinal Chemistry, 2022, 65(23):15840-15855.

12. Yuying Fang, Qingyun Tan, Huihao Zhou, Jun Xu∗, Qiong Gu∗, Discovery and optimization of 2-(trifluoromethyl)benzimidazole derivatives as novel ferroptosis inducers in vitro and in vivo, European Journal of Medicinal Chemistry, 2023, Vol 245(Part 1), 114905.

13. Dane Huang, Chao Zhao, Ruyue Li, Bingyi Chen, Yuting Zhang, Zhejun Sun, Junkang Wei, Huihao Zhou*, Qiong Gu*, Jun Xu*, Identifying Small Molecular Binding Site to Selectively Inhibit sRANKL-RANK Interactions for Anti-osteoporosis Drug Discovery, Nature Communications, 2022, 13:5338.

14. 徐峻、吴家强、周晖皓、顾琼等译，（德）T.恩格尔等主编；《应用化学信息学》科学出版社，2022-03-01，ISBN：9787030715142

15. Mengjiao Hao, Yijun Guo,, Zhikang Zhang, Huihao Zhou,, Qiong Gu*, Jun Xu*, 6-acrylic phenethyl ester-2-pyranone derivative induces apoptosis and G2/M arrest by targeting GRP94 in colorectal cancer, Bioorganic Chemistry , 2022, 123(1):105802.

16. Yuying Fang, Qingyun Tan, Huihao Zhou, Qiong Gu*, Jun Xu*, Discovery of novel diphenylbutene derivative ferroptosis inhibitors as neuroprotective agents, European Journal of Medicinal Chemistry, 2022, 114151.

17. Yanfang Cheng, QianWang, Zhikang Zhang, Chao Zhao*, Huihao Zhou, Jun Xu, Qiong Gu*, Saucerneol attenuates nasopharyngeal carcinoma cells proliferation and metastasis through selectively targeting Grp94, Phytomedicine, 2022, 101, 154133.

2021

18. Mengjiao Hao, , Zhikang Zhang, Yijun Guo, Huihao Zhou, Qiong Gu*, Jun Xu*, Rubidium chloride increases lifespan through an AMPK/FOXO-dependent pathway in Caenorhabditis elegans,  J Gerontol A Biol Sci Med Sci, 2022, Vol. 77, No. 8, 1517–1524。

19. Lizhao Hu, Yuyao Yang, Shuangjia Zheng, Jun Xu*, Ting Ran*, Hongming Chen*. Kinase Inhibitor Scaffold Hopping with Deep-Learning Approaches, J. Chem. Inf. Model., 2021, 61(10), 4900–4912.

20. Yuying Fang, Xiucai Chen, Qingyun Tan, Huihao Zhou, Jun Xu,* and Qiong Gu*, Inhibiting Ferroptosis through Disrupting the NCOA4−FTH1 Interaction: A New Mechanism of Action, ACS Cent. Sci. 2021, 7, 980-989.

21. Jie Cai, Gu Qiong, Chanjuan Li, Lulu Sun, Yuhong Luo, Shengheng Yuan, Frank J. Gonzalez*, Jun Xu* Manassantin B attenuates obesity by inhibiting adipogenesis and lipogenesis in an AMPK dependent manner, The FASEB Journal, 2021,35, e21496, DOI: 10.1096/fj.202002126rr.

22. Mengyang Xu, Chao Zhao, Biying Zhu, Liangyue Wang, Huihao Zhou, Daoguang Yan,* Qiong Gu,* Jun Xu*, Discovering High Potent Hsp90 Inhibitors as Antinasopharyngeal Carcinoma Agents through Fragment Assembling Approach, J. Med. Chem. 2021, 64, 2010−2023.

23. Zhihong Liu, Dane Huang, Shuangjia Zheng, Ying Song, Bingdong Liu, Jingyuan Sun, Zhangming Niu, Qiong Gu, Jun Xu, Liwei Xie, Deep learning enables discovery of highly potent anti-osteoporosis natural products, European Journal of Medicinal Chemistry, 2021, Vol. 210, 112982

24. 2020

25. Jun Xu * and Jiming Ye, Perspectives on Supercomputing and Artificial Intelligence Applications in Drug Discovery, Supercomputing Frontiers and innovations, 2020, Vol. 7, No. 3, 13-24.

26. Dane Huang, Qiong Gu, Zhejun Sun, Michael Soeberdt, Ana Kilic, Christoph Abels, and Jun Xu*, Litchi Products as Dermatological Agents and Their Active Components, ACS Food Science & Technology, 2020, DOI: 10.1021/acsfoodscitech.0c00057

27. Zhihong Liu, Dane Huang, Shuangjia Zheng, Ying Song, Bingdong Liu, Jingyuan Sun, Zhangming Niu, Qiong Gu, Jun Xu, and Liwei Xie, Deep learning enables discovery of highly potent anti-osteoporosis natural products, 2020, European Journal of Medicinal Chemistry.

28. Hao Chen, Ziyang Chen, Zizhen Zhang, Yali Li, Shushu Zhang, Fuqiang Jiang, Junkang Wei, Peng Ding, Huihao Zhou *, Qiong Gu* and Jun Xu*, Discovery of New Glioblastoma Inhibitors by Elucidating LXRβ Agonist Selectivity Mechanism, European Journal of Medicinal Chemistry, 2020, 194, 112240.

29. Chan-Juan Li, Pei-Nan Chen, Hou-Jin Li, Taifo Mahmud, Dong-Lan Wu, Jun Xu and Wen-Jian Lan*, Potential Antidiabetic Fumiquinazoline Alkaloids from the Marine-Derived Fungus Scedosporium apiospermum F41-1, J. Nat. Prod. 2020, 83, 4, 1082–1091.

30. Shengheng Yuan, Yuting Zhang, Pei Hua, Huihao Zhou, Jun Xu, and Qiong Gu*, Discovery of ingenane and jatrophane diterpenoids from Euphorbia esula as inhibitors of RANKL-induced osteoclastogenesis. Fitoterapia, 2020, 146: 104718.

31. Ziyang Chen, Hao Chen, Zizhen Zhang, Peng Ding, Xin Yan, Yanwen Li, Songxuan Zhang, Qiong Gu, Huihao Zhou*, Jun Xu*, Discovery of novel liver X receptor inverse agonists as lipogenesis inhibitors. European Journal of Medicinal Chemistry, 2020: 112793.

32. Yuyao Yang, Shuangjia Zheng, Shimin Su, Chao Zhao, Jun Xu* and Hongming Chen* SyntaLinker: Automatic Fragment Linking with Deep Conditional Transformer Neural Networks, Chemical Science, 2020. 11, 8312-8322.

33. Su, Shimin., Yang, Y., Gan, H., Zheng, S., Gu, F., Zhao, Z.* and Jun Xu*, Predicting the Feasibility of Copper (I)-catalyzed Alkyne-Azide Cycloaddition Reactions Using Recurrent Neural Network with a Self-Attention Mechanism, J. Chem. Inf. Model., 2020, 60, 3, 1165-1174.

34. Shuangjia Zheng, Jiahua Rao, Zhongyue Zhang, Jun Xu*, and Yuedong Yang*, Predicting Retrosynthetic Reaction using Self-Corrected Transformer Neural Networks, J. Chem. Inf. Model., 2020, 60, 1, 47-55.

35. Shuangjia Zheng, Yongjian Li, Sheng Chen, Jun Xu* and Yuedong Yang*, Predicting drug-protein interaction using quasivisual question answering system, Nature Machine Intelligence, 2020, 2, 134-140

2019

36. Jieyu Tang, Yingchen Ju, Qiong Gu, Jun Xu, Huihao Zhou*, Structural Insights into SubstrateRecognition and Activity Regulationof the Key Decarboxylase SbnH inStaphyloferrin B Biosynthesis, Journal of Molecular Biology, 2019, 431, 4868-4881.

37. Huang, Dane; Luo, Xiangkun; Zhao, Chao; Yin, Zhiyong; Zhou, Huihao; Xu, Jun; Gu, Qiong*; Diterpenoids from the Aerial Parts of Flueggea acicularis and Their Activity against RANKL-Induced Osteoclastogenesis, Bioorg Chem. 2019 Nov 23:103453. doi: 10.1016/j.bioorg.2019.103453

38. Chanjuan Li, Hao Chen, Xinying Chen, Yanwen Li, Pei Hua, Junkang Wei, Ching Song, Qiong Gu, Huihao Zhou, Jingxia Zhang*, and Jun Xu*, Discovery of Tissue Selective Liver X Receptor Agonists for the Treatment of Atherosclerosis without Causing Hepatic Lipogenesis, Eur J Med Chem. 2019 Nov 15;182:111647 doi.org/10.1016/j.ejmech.2019.111647

39. Ding, Peng; Chen, Ziyang; Chen, Hao; Zhang, Zizhen; Liu, Zhihong; Yan, Xin; Zhou, Huihao; Gu, Qiong; Li, Chanjuan; Xu, Jun*, Structurally selective mechanism of liver X receptor ligand: in silico and in vitro studies, J Chem Inf Model. 2019 Jul 22;59(7):3277-3290

40. Zizhen Zhang, Hao Chen, Ziyang Chen, Peng Ding, Yingchen Ju, Qiong Gu, Jun Xu, Huihao Zhou*, Identify liver X receptor b modulator building blocks by developing a fluorescence polarization-based competition assay, European Journal of Medicinal Chemistry 178 (2019) 458-467.

41. Chang Wen, Xin Yan, Qiong Gu, Di Wu, Yutong Lu, Huihao Zhou* and Jun Xu*. Systematic Studies on the Protocol and Criteria for Selecting a Covalent Docking Tool. Molecules, 2019, 24, 2183-2203; doi:10.3390/molecules24112183.

42. Chao Zhao, Dane Huang, Ruyue Li, Yida Xu, Shimin Su, Qiong Gu*, and Jun Xu*, Identifying novel anti-osteoporosis leads with a chemotype-assembly approach, J. Med. Chem., 2019, 62(12), 5885-5900

43. Shuangjia Zheng, Xin Yan*, Yuedong Yang and Jun Xu*. Identifying Structure-Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism. Journal of Chemical Information and Modeling, 2019, 59, 2, 914-923.

44. Chao Zhao, Dane Huang, Ruyue Li, Jiake Xue, Qiong Gu*, Jun Xu*, Discovery of new inhibitors against both NF-κB and osteoclastogenesis from synthesized compounds with α, β–unsaturated-enone-fragment, Bioorg Chem. 2019, 87:638-646. doi: 10.1016/j.bioorg.2019.03.066. Epub 2019 Mar 28.

45. Xiuming Li, Xin Yan*, Qiong Gu, Huihao Zhou, Di Wu and Jun Xu*. DeepChemStable: Chemical Stability Prediction with Attention-based Graph Convolution Network, J. Chem. Inf. Model, 2019, 59, 1044-1049。

46. Yuying Fang, Huihaozhou, Qiong Gu*, and Jun Xu*, Synthesis and evaluation of tetrahydroisoquinoline-benzimidazole hybrids as multifunctional agents for the treatment of Alzheimer’s diseases, European Journal of Medicinal Chemistry, 2019, 167, 133-145.

47. Xiuming Li, Xin Yan*, Qiong Gu, Huihao Zhou, Yunfei Du, Yutong Lu, Jielou Liao and Jun Xu*. LSA: a local-weighted structural alignment tool for pharmaceutical virtual screening. RSC Advance, 2019, 9, 3912 - 3917.

48. Shuangjia Zheng, Xin Yan*, Qiong Gu, Yuedong Yang, Yunfei Du, Yutong Lu and Jun Xu*. QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Neural Network, Journal of Cheminformatics, 2019 11:5, doi.org/10.1186/s13321-019-0328-9.

2018

49. Jun Xu, Chemoinformatics of Chinese Herbal Medicines, Eds. Thomas Engel and Johann Gasteiger, Applied Chemoinformatics, Wiley-VCH, 2018, ISBN 978-3-527-34201-3, pp 237-244

50. Yuying Fang, Wenjuan Xia, Bao Cheng, Pei Hua, Huihao Zhou, Qiong Gu*, Jun Xu*, Design, synthesis, and biological evaluation of compounds with a new scaffold as anti-neuroinflammatory agents for the treatment of Alzheimer's disease, European Journal of Medicinal Chemistry, 2018, 149, 129-138.

51. Haobin Cai, Yunxia Luo, Xin Yan, Peng Ding, Yujie Huang, Shijie Zhang, Rong Zhang, Yunbo Chen, Zhouke Guo, Qi Wang*, Jiansong Fang* and Jun Xu*, The Mechanism of Actions for Bushen-yizhi Formula as a Therapeutic Agent against Alzheimer’s Disease, Scientific Reports, 2018, 8:3104-3117

52. Xiangkun Luo, Jie Cai, Zhiyong Yin, Pan Luo, Chanjuan Li, Hang Ma, Navindra Seeram, Qiong Gu*, Jun Xu, Fluvirosaones A and B, Two Indolizidine Alkaloids with a Pentacyclic Skeleton from Flueggea virosa, Organic Letters, 2018,20(4), 991-994

53. Zhihong Liu, Jiewen Du, Xin Yan, Jiali Zhong, Lu Cui, Jinyuan Lin，Lizhu Zeng, Peng Ding, Pin Chen, Xinxin Zhou, Huihao Zhou, Qiong Gu*, and Jun Xu*, TCMAnalyzer: a Chemo- and Bioinformatics Web Service for Analyzing Traditional Chinese Medicine, 2018, J. Chem. Inf. Model., 2018, 58(3):550-555.

54. Chanjuan Li, Bao Cheng, Sai Fang, Huihao Zhou, Qiong Gu*, Jun Xu*, Design, syntheses and lipid accumulation inhibitory activities of novel resveratrol mimics, European Journal of Medicinal Chemistry, 2018, 143, 114-122.

55. Miao Yu, Qiong Gu, and Jun Xu*, Discovering new PI3Kα inhibitors with a strategy of combining ligand-based and structure-based virtual screening", Journal of Computer-Aided Molecular Design, 2018, 32:347-361

56. Hongao Zhang, Wei Liu, Zhihong Liu, Yingchen Ju, Mengyang Xu, Yue Zhang, Xinyu Wu, Qiong Gu*, Zhong Wang*, Jun Xu*, Discovery of indoleamine 2,3-dioxygenase inhibitors using machine learning based virtual screening, Med ChemComm, 2018, 9, 937-945.

2017

57. Peng Ding, Xin Yan, Zhihong Liu, Jiewen Du, Yuehua Xu, Huihao Zhou, Qiong Gu, Jun Xu*, PTS: A Pharmaceutical Target Seeker, Database: The Journal of Biological Databases and Curation, 2017, 2017: bax095. Published online 2017 Dec 28. doi: 10.1093/database/bax095.

58. Shao-Nan Liu, Jiayuan Hu, Shen H. Tan, Qian Wang, Jun Xu, Yan Wang, Yan Yuan* and Qiong Gu*, ent-Rosane diterpenoids from Euphorbia milii showing an Epstein–Barr virus lytic replication assay, RSC Advances, 2017, 7, 46938-46947.

59. Yingchen Ju, Zhihong Liu, Zizhen Zhang, Lijun Duan, Qi Liu, Qiong Gu, Cheng Zhang, Jun Xu*, and Huihao Zhou*, Membrane binding stabilizes the insertion sequence structure of Proteus vulgaris L-amino acid deaminase and increases its catalytic activity, Nature Scientific Reports, 2017, 7, 13719. DOI: 10.1038/s41598-017-08848-4.

60. Jiali Zhong，Zhihong Liu，Xinxin Zhou* and Jun Xu*， Synergic Anti-Pruritus Mechanisms of Action for the Radix Sophorae Flavescentis and Fructus Cnidii Herbal Pair, Molecules 2017, 22(9), 1465-1478; doi:10.3390/molecules22091465

61. He Peng, Zhihong Liu, Xin Yan, Jian Ren* and Jun Xu*, A de novo substructure generation algorithm for identifying the privileged chemical fragments of liver X, Nature Scientific Reports, 2017, 77: 11121-11138

62. Jie Cai, Chanjuan Li, Zhihong Liu, Jiming Ye, Qiong Gu, and Jun Xu*, Predicting DPP-IV inhibitors with machine learning approaches, Journal of Computer-Aided Molecular Design, 2017, 31 (4) :1-10

2016

63. Yongsheng Lin, Qian Wang, Qiong Gu,* Hongao Zhang, Cheng Jiang, Jiayuan Hu, Yan Wang, Yuan Yan,* and Jun Xu*, Semisynthesis of (-)-Rutamarin Derivatives and Their Inhibitory Activity on Epstein-Barr Virus Lytic Replication, Journal of Natural Products, 2016, 1(17): 53-60.

64. Xiangkun Luo, Chanjuan Li, Pan Luo, Xin Lin, Hang Ma, Navindra P. Seeram, Ching Song, Jun Xu*, and Qiong Gu*, Pterosin Sesquiterpenoids from Pteris cretica as Hypolipidemic Agents via Activating Liver X Receptors, Journal of Natural Products, 2016, 79 (12), 3014–3021. DOI: 10.1021/acs.jnatprod.6b00558.

65. Jiewen Du, Xin Yan, Zhihong Liu, Lu Cui, Peng Ding, Xiaoqing Tan, Xiuming Li, Huihao Zhou, Qiong Gu* and Jun Xu*. cBinderDB:, Bioinformatics, 2016, 33(8): 1258-1260. DOI 10.1093/bioinformatics/btw801

66. Zhihong Liu, Peng Ding, Xin Yan, Minghao Zheng, Huihao Zhou, Yuehua Xu, Yunfei Du, Qiong Gu, Jun Xu *. ASDB: a resource for probing protein functions with small molecules. Bioinformatics. 2016, 32(11): 1752-1754.

67. Ling Wang, Ye Cheng Li, Meng Yan Xu, Xiao Qian Pang, Zhihong Liu, Wen Tan* and Jun Xu*, Chemical fragments-based CDK4/6 inhibitors prediction and web server, RSC Advances, 2016, 6(21):16972-16981

68. Ling Wang, Lei Chen, Miao Yu, Lihui Xu, Bao Cheng, Yongsheng Lin, Qiong Gu, Xianhui He*, Jun Xu*, Discovering new mTOR inhibitors for cancer treatment through virtual screening methods and in vitro assays, Scientific Reports, 2016, 6:18987-19000.

69. Wenbin Zhong, Guoping Pan, Lin Wang, Shiqian Li, Jingsong Ou, Mengyang Xu, Jiwei Li, Biying Zhu, Xiuye Cao, Hongling Ma, Chaowen Li, Jun Xu, Vesa M Olkkonen, Bart Staels, Daoguang Yan, ORP4L Facilitates Macrophage Survival via G-Protein-Coupled Signaling: ORP4L-/- Mice Display a Reduction of Atherosclerosis. Circulation Research, 2016, 119(12): 1296-1312.

70. Cheng Jiang, Pan Luo, Yu Zhao, Jialing Hong, Susan Morris-Natschke, Jun Xu, Chin-Ho Chen, Kuo-Hsiung Lee, Qiong Gu*, Carolignans from the Aerial Parts of Euphorbia sikkimensis and Their Anti-HIV Activity, Journal of Natural Products, 2016, 79(3): 578-583. DOI: 10.1021/acs.jnatprod.5b01012.

2015

71. WenJian Lan, ShengJiao Fu, MengYang Xu, WanLing Liang, Chi-Keung Lam, GuoHua Zhong, Jun Xu, DePo Yang and HouJin Li*, Five New Cytotoxic Metabolites from the Marine Fungus Neosartorya pseudofischeri, Marine Drugs, 2016, 14(1), DOI: 10.3390/md14010018.

72. Hang Ma, Ling Wang, Daniel Niesen, Ang Cai, Bongsup Cho, Wen Tan*, Qiong Gu, Jun Xu* and Navindra P Seeram*, Structure Activity Related, Mechanistic, and Modeling Studies of Gallotannins containing a Glucitol-Core and α-Glucosidase, RSC Advances, 2015, 5(130):107904–107915. DOI: 10.1039/C5RA19014B, First published online 14 Dec 2015.

73. Lin Zhou, Fangming Song, Qian Liu, Mingli Yang, Jinmin Zhao, Renxiang Tan, Jun Xu, Ge Zhang, Julian M. W. Quinn, Jennifer Tickner and Jiake Xu*, Berberine Sulfate Attenuates Osteoclast Differentiation through RANKL Induced NF-kB and NFAT Pathways Int. J. Mol. Sci. 2015, 16(11): 27087–27096. DOI: 10.3390/ijms161125998.

74. Long Li, Xiu Le, Ling Wang, Qiong Gu, Huihao Zhou and Jun Xu*, Discovering New DNA Gyrase Inhibitors Using Machine Learning Approaches, RSC Advances, 2015, 5(128): 105600 – 105608. DOI: 10.1039/C5RA22568J.

75. Xin Yan, Chenzhong Liao, Zhihong Liu, Arnold T. Hagler, Qiong Gu*, Jun Xu*, Chemical Structure Similarity Search for Ligand-Based Virtual Screening: Methods and Computational Resources, Current Drug Targets, 2015, 17(14):1580-1585。

76. Lu Cui, Yu Wang, Zhihong Liu, Hongzhuan Chen, Hao Wang*, Xinxin Zhou*, Jun Xu*, Discovering New Acetylcholinesterase Inhibitors by Mining the Buzhongyiqi Decoction Recipe Data, J. Chem. Inf. Model., 2015, 55 (11), 2455–2463. DOI: dx.doi.org/10.1021/acs.jcim.5b00449.

77. Qianzhi Ding, Chanjuan Li, Ling Wang, Yali Li, Huihao Zhou, Qiong Gu*, Jun Xu*, Identifying Farnesoid X Receptor Agonists with Naïve Bayesian and Recursive Partitioning Approaches, Medicinal Chemistry Communication, 2015, 6(7): 1393-1403。

78. Le Xiu, Qiong  Gu*, Jun Xu*, Identifying MurI Uncompetitive Inhibitors by Correlating Decomposed Binding Energies with Bioactivity, RSC Advances, 2015, 5(51): 40536 – 40545。

79. Sai Fang, Lei Chen, Miao Yu, Bao Cheng, Yongsheng Lin, Susan L. Morris-Natschke, Kuo-Hsiung Lee, Qiong Gu, Jun Xu*, Synthesis, Antitumor Activity, and Mechanism of Action of 6-Acrylic Phenethyl Ester-2-pyranone Derivatives, Organic & Biomolecular Chemistry , 2015, 13(16): 4714 – 4726。

80. Yali Li, Ling Wang, Zhihong Liu, Chanjuan Li, Xu Jiake, Qiong Gu*, Jun Xu*, Predicting Selective Liver X Receptor β Agonists Using Multiple Machine Learning Methods, Mol. BioSyst., 2015, 11(5): 1241-1250. DOI: 10.1039/C4MB00718B, Received 17 Dec 2014, Accepted 20 Feb 2015, First published online 20 Feb 2015

81. Yu Wang, Hu Ge, Yufang Xie, Yingyan He, Mengyan Xu, Qiong Gu*, Jun Xu*, Predicting dual-targeting anti-influenza agents using multi-models, Molecular Diversity, 2015, 19(1):123-134. DOI: 10.1007/s11030-014-9549-z. Online Oct 2, 2014.

82. Xin Yan, Peng Ding, Zhihong Liu, Ling Wang, Chenzhong Liao, Qiong  Gu, Jun Xu*. Big data in drug design( In Chinese). Chin Sci Bull, 2015, 60(5-6) : 558–565, doi: 10.1360/N972014-01144.

2014

83. Zhihong Liu, Jingwei Zhou, Ruibo Wu*, Jun Xu*, The Mechanism of Assembling Isoprenoid Building Blocks 1. Elucidation of the Structural Motifs for Substrate Binding in Geranyl Pyrophosphate Synthase, J. Chem. Theory. Comput., 2014, 10 (11): 5057–5067。

84. Chanjuan Li, Hu Ge, Lujia Cui, Yali Li, Bao Cheng, Guodong Zhang, Ziying Zhang, Hao Qi, Yan Ruan, Qiong Gu*, Jun Xu*, Molecular Mechanism of Action of K(D)PT as an IL-1RI Antagonist for the Treatment of Rhinitis, RSC Advances, 2014, 4 (89): 48741 – 48749. DOI: 10.1039/C4RA09046B.

85. Zhihong Liu, Minghao Zheng, Xin Yan, Qiong Gu, Johann Gasteiger, Johan Tijhuis, Peter Maas, Li, J., Jun Xu*, ChemStable: a web server for rule-embedded naive Bayesian learning approach to predict compound stability, J Comput Aided Mol Des, 2014, 28(9): 941-950. DOI:10.1007/s10822-014-9778-3.

86. Ling Wang, Xiu Le, Long Li, Yingchen Ju, Zhongxiang Lin, Qiong Gu*, Jun Xu*, Discovering New Agents Active against Methicillin-resistant Staphylococcus aureus with Ligand-based Approaches, J. Chem. Inf. Model., 2014, 54 (11): 3186–3197. DOI: 10.1021/ci500253q

87. Lei Chen, Ling Wang, Qiong Gu* and Jun Xu*, An in silico protocol for identifying mTOR inhibitors from natural products , Molecular Diversity, 2014, 18(4), 841-852. DOI: 10.1007/s11030-014-9543-5.

88. Minghao Zheng, Zhihong Liu, Xin Yan, Qianzhi Ding, Qiong Gu*, Jun Xu*, LBVS: An Online Platform for Ligand-based Virtual Screening Using Publicly Accessible Databases, Molecular Diversity, 2014, 18(4), 829-840. DOI: 10.1007/s11030-014-9545-3

89. Chutian Shu, Hu Ge, Michael Song, Jyun-hong Chen, Huimin Zhou, Qu Qi, Feng Wang, Xifeng Ma, Xiaolei Yang, Genyan Zhang, Yanwei Ding, Dapeng Zhou, Peng Peng, Cheng-kon Shih, Jun Xu, Frank Wu, Discovery of Imigliptin, a Novel  Selective DPP-4 Inhibitor for the Treatment of Type 2 Diabetes, ACS Medicinal Chemistry Letters,  2014, 5(8): 921-926. DOI: 10.1021/ml5001905, Publication Date (Web): June 16, 2014.

90. Ling Wang, Lei Chen, Zhihong Liu, Minghao Zheng, Qiong Gu*, Jun Xu, *, Predicting mTOR Inhibitors with a Classifier Using Recursive Partitioning and  Naïve Bayesian Approaches, PLOS ONE, 2015, 9(5): e95221.Published: May 12, 2014, DOI: 10.1371/journal.pone.0095221.

91. Qian Liu, Huafei Wu, Shek Man Chim, Lin Zhou, Jinmin Zhao, Haotian Feng, Qingli Wei, Qing Wang, Ming H Zheng, Ren Xiang Tan, Qiong Gu, Jun Xu, Nathan Pavlos, Jennifer Tickner, Jiake Xu*, SC-514, a selective inhibitor of IKKβ attenuates RANKL-induced osteoclastogenesis and NF-κB activation, Biochemical pharmacology,  2013, 86(12):1775-1783。

92. Hu Ge, Jinggong Liu, Yu Wang, Wenxia Zhao, Qingqing He, Ruibo Wu, Ding Li*, Jun Xu*, Mechanistic studies for tri-targeted inhibition of enzymes involved in cholesterol biosynthesis by green tea polyphenols, Organic & Biomolecular Chemistry, 2014, 12(27), 4941-495. DOI:  10.1039/C4OB00589A , First published online 17 Apr 2014.

93. Hu Ge, Yu Wang, Wenxia Zhao, Lin Wei, Xin Yan, Jun Xu*, Scaffold hopping of potential anti-tumor agents by WEGA: a shape-based approach, Med. Chem. Commun., 2014, 5 (6): 737 – 741. DOI:10.1039/C3MD00397C

94. Xin Yan, Li, J.*, Qiong Gu, Jun Xu*, gWEGA: GPU-Accelerated WEGA for Molecular Superposition and Shape Comparison, Journal of Computational Chemistry, 2014,  35(15):1122-1130. DOI: 10.1002/jcc.23603.

95. Hu Ge, Ge Liu, Yangfei Xiang, Yu Wang, Chaowan Guo, Nanhao Chen, Yingjun Zhang, Yifei Wang*, Kaio Kitazato*, Jun Xu*, The mechanism of poly-galloyl-glucoses preventing influenza A virus entry into host cells, PLOS ONE. 2014, 9(4):e94392. DOI: 10.1371/journal.pone.0094392.

96. Bo Xu, Ling Wang, Lorenzo González-Molleda, Yan Wang, Jun Xu*, Yan Yuan*, Antiviral Activity of (+)-Rutamarin against KSHV by Inhibiting Catalytic Activity of Human Topoisomerase II, Antimicrob. Agents Chemother., 2014, 58(1):563-573. DOI: 10.1128/AAC.01259-13

97. Jinggong Liu, Lin Liu, Hu Ge, Jinbo Gao, Qingqing He, Lijuan Su, Jun Xu, Lianquan Gu, Zhishu Huang, Ding Li*, Syntheses and characterization of non-bisphosphonate quinoline derivatives as new FPPS inhibitors, Biochim. Biophys. Acta - General Subjects, 2014,1840(3):1051-1062。

98. Nanhao Chen, Jingwei Zhou, Jiabo Li, Jun Xu, Ruibo Wu*, Concerted Cyclization of Lanosterol C-ring and D-ring Under Human Oxidosqualene Cyclase Catalysis: An ab initio QM/MM MD Study, J. Chem. Theory Comput., 2014, 10 (3): 1109–1120。

99. Hui Cui, Bo Xu, Taizong Wu, Jun Xu, Yan Yuan*, Qiong Gu*, Potential Antiviral Lignans from the Roots of Saururus chinensis with Activity against Epstein−Barr Virus Lytic Replication. Journal of Natural Products, 2014, 77 (1): 100–110。

100. Taizong Wu, Hui Cui, Jun Xu, Qiong Gu*, Chemical constituents from the roots of Elephantopus scaber L. Biochemical Systematics and Ecology. 2014, 54 : 65–67。

101. Yingying Cao, Ling Wang, Zhongxiang Lin, Fengyin Liang, Zhong Pei, Jun Xu, Qiong Gu*, Dehydroabietylamine derivatives as multifunctional agents for the treatment of Alzheimer's disease, Med. Chem. Commun., 2014,5(11): 1736-1743.

2013

102. Ling Wang, Qiong Gu, Xuehua Zheng, Jiming Ye, Zhihong Liu, Xiaopeng Hu, Arnold T. Hagler, Jun Xu*, Discovery of New Selective Human Aldose Reductase Inhibitors through Virtual Screening Multiple Binding Pocket Conformations, J. Chem. Inf. Model., 2013, 53 (9): 2409–2422。

103. Hu Ge, Jinggong Liu, Yu Wang, Wenxia Zhao, Qingqing He, Shao, J., Ruibo Wu, Ding Li* and Jun Xu*, The tri-targeted inhibition mechanism of green tea polyphenols as cholesterol lowering agents, European Journal of Medicinal Chemistry, 2013, 12, 494-4951.

104. Jun Xu*, Arnold T. Hagler, Chemistry for Life Sciences, Science China Chemistry, 2013, 56(10)： 1-2。

105. Hu Ge, Yu Wang, Chanjuan Li, Nanhao Chen, Yufang Xie, Mengyan Xu, Yingyan He, Xinchun Gu，Ruibo Wu, Qiong Gu, Liang Zeng, Jun Xu*, Molecular dynamics-based virtual screening: Accelerating drug discovery process by high performance computing, J. Chem. Inf. Model., 2013, 53(10):2757–2764。

106. Guodong Zhang, Hu Ge, Qiong Gu*, Jun Xu*, Predicting hiCE inhibitors based upon pharmacophore models derived from the receptor and its ligands, Science China Chemistry, 2013, 56(10):1402-1412。

107. Xin Yan, Jiabo Li*, Zhihong Liu, Minghao Zheng, Hu Ge, Jun Xu*, Enhancing Molecular Shape Comparison by Weighted Gaussian Functions, J. Chem. Inf. Model., 2013, 53(8):1967–1978。

108. Yingying Cao, Yu Wang, Hu Ge,  Xilin Lu, Zhong Pei, Qiong Gu*, Jun Xu,  Salvianolic Acid A, a Polyphenolic Aerivative from Salvia miltiorrhiza Bunge, as a Multifunctional Agent for the Treatment of Alzheimer's Disease, Molecular Diversity, 2013, 17(3), 515-524。

109. Qiong Gu, Xin Yan, Jun Xu*, Drug Discovery Inspired by Mother Nature: Seeking Natural Biochemotypes and the Natural Assembly Rules of the Biochemome, Journal of Pharmacy & Pharmaceutical Sciences, 2013, 16(2): 331-341。

110. Qiong Gu*, Yaoyao Chen, Hui Cui, Jun Xu, Chrysanolide A, an unprecedented sesquiterpenoid trimer from the flowers of Chrysanthemum indicum L. RSC Advances, 2013, 3(26): 10168–10172。

111. Yining Dong, Ling Wang, Qiong Gu, Haiqin Chen, Xiaoming Liu, Yuanda Song, Wei Chen, Arnold T.Hagler, Hao Zhang, Jun Xu*, Optimizing Lactose Hydrolysis by Computer-guided Modification of the Catalytic Site of a Wild-type Enzyme, Molecular Diversity, 2013, 17(2): 371-382。

112. Jun Xu*, Qiong Gu, HaiBo Liu, JiaJu Zhou, XianZhang Bu, ZhiShu Huang, Gui Lu, Ding Li, DongQing Wei, Ling Wang, LianQuan Gu, Chemomics and drug innovation, FEATURE ARTICLE, SCIENCE CHINA Chemistry, 2013, 56(1): 71–85。

2012

113. Xin Yan, Qiong Gu, Feng Lu, Jiabo Li *, Jun Xu*, GSA: A GPU-accelerated Structure Similarity Algorithm and Its Application in Progressive Virtual Screening, Molecular Diversity, 2012, 16(4): 759-769。

114. Xiaoyi Zeng, Xiu Zhou, Jun Xu, Stanley M. H. Chan, Charlie L. Xue, Juan C. Molero, Jiming Ye,*, Screening for the efficacy on lipid accumulation in 3T3-L1 cells is an effective tool for the identification of new anti-diabetic compounds, Biochemical Pharmacology, 2012, 84(6), 830–837。

115. Jiarong Xu, Jun Xu*, Hongzhuan Chen*, Interpreting the Structural Mechanism of Action for MT7 and Human Muscarinic Acetylcholine Receptor 1 Complex by Modeling Protein-protein Interaction, Journal of Biomolecular Structure and Dynamics, 2012, 30(1):30-44. DOI:10.1080/07391102.2012.674188。

116. Dane Huang, Qiong Gu, Hu Ge, Jiming Ye, Noeris K Salam, Arnold T. Hagler, Hongzhuan Chen, Jun Xu*, On the Value of Homology Models for Virtual Screening: Discovering  hCXCR3 Antagonists by Pharmacophore-Based and Structure-Based Approaches, J. Chem. Inf. Model., 2012, 52(5): 1356-1366。

117. Feng Lu, Qiong Gu, Ruibo Wu, Jun Xu*, A Structure-Similarity-Based Software for the Cardiovascular Toxicity Prediction of Traditional Chinese Medicine, Bioinformation, 2012, 8(2): 110-113。

2011

118. Jiansong Fang, Dane Huang, Wenxia Zhao, Hu Ge, Haibin Luo *,  Jun Xu*, A new protocol for predicting novel GSK-3β ATP competitive inhibitors, J. Chem. Inf. Model. 2011, 51(6): 1431–1438. DOI: 10.1021/ci2001154 。

119. Wenxia Zhao, Qiong Gu, Ling Wang, Hu Ge, Jiabo Li*, Jun Xu*, Three-Dimensional Pharmacophore Modeling of Liver-X Receptor Agonists, J. Chem. Inf. Model., 2011, 51(9): 2147-2155。

120. Aixia Yan*, Liyu Wang, Shuyu Xu, Jun Xu*, Aurora-A Kinase Inhibitor Scaffolds and Binding Modes, Drug Discovery Today, 2011, 16(5/6): 260-269 。

121. Haibo Liu, Hu Ge, Yong Peng, Peigen Xiao, Jun Xu*, Molecular Mechanism of Action for Reversible P2Y12 Antagonists, Biophysical Chemistry, 2011, 155(2/3):74–81。

2010

122. Hu Ge, Yifei Wang*, Jun Xu*, Qiong Gu, Haibo Liu, Peigen Xiao, Jiaju Jia, Yanhuai Liu, Zirong Yang, Hua Su, Anti-flu Agents from Traditional Chinese Medicine, Nat. Prod. Rep., Royal Society of Chemistry, 2010, 27(12):1758-1780。

123. Qiong Gu, Jun Xu*, Lianquan Gu*, Selecting Diversified Compounds to Build a Tangible Library for Biological and Biochemical Assays. Molecules 2010, 15(7): 5031-5044。

124. Haibo Liu, Wei Cui, Jun Xu*, Yong Peng*, Jiaju Zhou, Peigen Xiao,  Molecular Simulations of the Inhibition of Active Components in Traditional Chinese Medicine on the Thromboxane A2 Receptor, Acta Phys. Chim. Sin., 2010, 26(9): 2549-2556。

125. Haibo Liu, Jun Xu*, Yong Peng, Jiaju Zhou, Peigen Xiao,Targets of Danshen’s Active Components for Activating Blood Circulation Activities, Acta Phys. Chim. Sin., 2010, 26(1): 199-205。

126. Xiaofan Ding, Lifang Jiang, Changwen Ke, Zhan Yang, Chunliang Lei, Kaiyuan Cao, Jun Xu, Lin Xu, Xingfen Yang, Yonghui Zhang, Ping Huang, Weijun Huang, Xun Zhu, Zhenjian He, Liping Liu, Jun Li, Jie Yuan, Jueheng Wu, Xiaoping Tang, Mengfeng Li*, Amino acid sequence analysis and identification of mutations under positive selection in hemagglutinin of 2009 influenza A (H1N1) isolates, Virus Genes, 2010, 41(3): 329–340。

2008 年以前

127. Jun Xu, Haibo Liu, Jiaju Zhou, Molecular Biology Interpretation of the Traditional Chinese Medicine, Planta Medica, 2008, 74(9): 1144.

128. Jun Xu*, Yizeng Liang, Progressive screening using scaffold-based classification approach( In Chinese), Computer & applied Chemistry, 2007, 24(1), 23-30.

129. Xu, J., Sun, Y, Liu, Y., Liang, Y. ,Graphic Formal Language for Markush Structure Representation, 2007 Computer & applied Chemistry , 2007, 24(1): 31-37.

130. Xian Chen, Yizeng Liang, Jun Xu*, Toward Automated Biochemotype Annotation for Commercial Available Compound Libraries, Molecular Diversity, 2006,10(3): 495-509。

131. Jun Xu*, Qiang Zhang, and Chen-Kon Shih, V-Cluster Algorithm: A New Algorithm for Clustering Molecules Based upon Numeric Data, Molecular Diversity., 2006, 10(3): 463-478。

132. Jun Xu, 2D-Structure and Substructure Searching, Chemoinformatics - From Data to Knowledge, Ed. J. Gasteiger, 2003, Wiley-VCH.

133. Jun Xu, A New Approach to Find Natural Chemical Structure Classes, J. Medicinal Chemistry, 2002, 45, 5311-5320.

134. Jun Xu, Arnold T. Hagler, Chemoinformatics and Drug Discovery, Molecules, 2002, 7, 566-600.

135. Jun Xu, J. Stevenson, Drug-Like Index: A New Approach to Measure Drug-Like Compounds and Their Diversity, J. Chem. Inf. Comput. Sci., 2000, 40(3): 1177-1187。

136. Jun Xu, Chemical Diversity Exploration and Combinatorial Chemistry in Drug Discovery, Progress in Chemistry, 1999, 11(3): 286-299.

137. Jun Xu, C-13 NMR Spectral Prediction by Means of Generalized Atom Center Fragment Method, Molecules, 1997, 2: 131-145.

138. Jun Xu, GMA: A Generic Match Algorithm for structural Homorphism, Isomorphism, Maximal Common Substructure Match and Its Applications, J. Chem. Inf. Comput. Sci., 1996, 36: 25-34.

139. Jun Xu, The Use of Fuzzy Graph in Chemical Structure Research, Fuzzy Logic in Chemistry, Academic Press., Ed. Dennis H. Rouvray, 1998, 249-281.

140. Xu, J., Weber, P.L., Borer, P.N., Computer-assisted assignment of peptides with non-standard amino acids, Journal of Biomolecular NMR, 1995, 5: 183-192.

141. Jun Xu, Fuzzy graph theory applications in structure determination and elucidation from multidimensional NMR, J. of Spectroscopy, 1995, 34(1): 1-9.

142. Xu, J., Straus, S.K. and Sanctuary, B.C., Use of fuzzy mathematics for complete automated assignment of protein 1H 2D NMR spectra, J. Magn. Res., Series B., 1994, 103(1): 53-58。

143. Xu, J and Borer, P.N., Rigorous deduction theory for assignment of multiple dimensional NMR using the independent spin coupling network (ISNet) approach, J. Chem. Inf. Comput. Sci., 1993, 34(2): 349-356。

144. Xu, J., Straus, S.K. and Sanctuary, B.C., Automation of protein 2D proton NMR assignment by means of fuzzy mathematics and graph theory, J. Chem. Inf. Comput. Sci., 1993, 33(5), 668-682.

145. Xu, J. and Sanctuary, B.C., CPA: constrained partitioning algorithm for initial assignment of protein 1H resonance from DQF-COSY and TOCSY, J. Chem. Inf. Comput. Sci., 1993, 33(3): 490-500.

146. Xu, J., Gray, B.N. and Sanctuary, B.C., Automated extraction of spin coupling topologies from 2D NMR correlation spectra for protein 1H resonance assignment, J. Chem. Inf. Comput. Sci., 1993, 33(3): 457-489.

主旨/特邀报告(Invited Keynote/Invited Speeches during 2025~2023)

1. 中国生物医药产业链创新转化联合体(CBIITA)-人工智能与未来医药新生态论坛，语言模型与首创药物研发，2025年12月13日，上海

2. 2025年全国海洋微生物学学术研讨会，语言模型与抗病原微生物药物研究，2025年12月7日，广州

3. 第13届岭南化学大会暨广东省化学会AI化学专委会第一届学术会议，自然语言、形式语言、化学语言与药物发现，2025年12月6日，广州实验室

4. 阿斯利康，语言模型如何赋能药物创新，2025年11月26日，上海

5. 香港科技大学AI for Science，语言模型与生物医药及本体论，2025年11月30日，香港

6. 中国医学科学院医学生物学研究所，语言模型与首创药物的发现，2025年11月21日，昆明

7. 第10届大湾区生物医药创新者峰会-创新药早期开发闭门会，语言模型与首创药物的发现，2025年11月5日，广州

8. 2025中国药物创新大会-新药发现研讨会，语言模型与首创药物的发现，2025年10月30日，成都

9. 国家卓越工程师实践基地-AI+药物研发前沿技术实战班，人工智能赋能药物研发的底层逻辑，2025年10月24日，杭州

10. 南通大学医学部，临床医学数据的治理与大语言模型的应用(Clinic data governance and LLM applications)，2025年10月16日，南通

11. 2025年甘肃庆阳“岐黄文化论坛”，人工智能时代的岐黄文化的传承与发展(Evolution of Chinese Medicine in AI Era)，2025年9月26日，甘肃庆阳

12. 2025 CBA China 中国年会，后大语言模型时代的药物创新(Pharmaceutical Innovations in Post-LLM Era)，2025年6月28日，苏州

13. 国家卓越工程师实践基地: AI药物研发前沿技术讲座，人工智能赋能药物研发全景解析(AI-empowered pharmaceutical innovation: an overview), 2025年6月20日，杭州

14. 2025 AIBC 人工智能与生物医药生态大会，后大语言模型时代的AI与精准医学的实现(AI in Post-LLM Era and the Implementation of Precision Medicine)，2025年6月12日，上海

15. 国药太极第三届科技创新大会，人工智能时代的中药学研究(Chinese Medical Sciences in AI Era)，2025年3月30日，重庆

16. 成都先导论坛，后“大语言模型”时代的药物创新(Biomedical Innovations in Post-LLM Era)，2025年3月27日，成都

17. 2025 AI For Life Science 智能体创新峰会，后大语言模型时代的人工智能辅助药物创新，2025年3月7日，上海

18. 2024年广东省化学会年会，人工智能辅助药物发现，2024年12月14日，广州

19. 2024 DIA (CDDI)中国药物研发创新大会，AI在早期药物创新——逻辑与迷思(China Drug Discovery and Innovation)，2024年11月15-16日，北京

20. 中国科学科学院合肥研究院健康与医学技术研究所，AI在生物医学中应用的底层逻辑，2024年10月28日，合肥

21. 第六届中国药学会临床中药学大会，人工智能时代的中药学研究(Chinese Medical Sciences in AI Era)，2024年10月18日，郑州

22. 中科院深圳先进技术研究院第三届生物与医药前沿研讨会，铁死亡与耐药性癌症的新疗法(Ferroptosis and new therapies against drug-resistant cancers)，2024年10月14日，深圳

23. 深圳市第三医院“名师大讲堂”，AI的底层逻辑与基于临床数据的医学研究，2024年9月4日，深圳

24. 复旦大学药学院，AI的底层逻辑与药物发现方法学，2024年8月29日，上海浦东

25. International Biopharma Conference, Ferroptosis and new therapies against drug-resistant cancers，2024年8月21日，Guizhou

26. 2024生物医药创新博览会，铁死亡研究的突破与疗法创新，2024年8月15-16日，苏州

27. 中国科学院福建物质结构研究所，药物化学与生命编码的统一性和多样性(Medicinal Chemistry According the Unity and Diversity of Life Coding)，2024年7月12日，福州

28. 第三届中国（临平）国际医药源头创新大会，人工智能时代的药物发现方法学，2024年6月21日，杭州临平

29. AIBC2024|人工智能与生物医药生态大会，人工智能辅助药物发现——逻辑与迷思，2024年6月20-21日，上海

30. 中国科学院合肥健康研究所“医路研谈”大讲堂第12期，铁死亡与耐药性癌症的新疗法，2024年6月7日，合肥

31. 2024 粤港澳医药创新发展大会, 人工智能与药物发现方法学，2024年5月31日，广州

32. 第八届新药创新会议(NDC)2024“药物的早期发现于开发实践”论坛, AI时代的药物发现——原创药物发现与案例研究，2024年5月30日，广州

33. 合肥综合性国家科学中心大健康研究院“南阳湖讲坛”，药物发现方法学与人工智能——原创药物发现与案例研究，2024年5月27日，合肥

34. 深圳理工大学药学院/中国科学院深圳先进技术研究院生物医药与技术研究所“格致讲坛”系列学术讲座，药物发现方法学——范式的演化(Drug Discovery Methodology—Evolving Paradigm)，2024年3月13日，深圳

35. Keynote Speech, AI-Aided Drug Discovery: Reconfigurations of underlying logics from disruptive thoughts2023 International Conference on Intelligent Supercomputing & BioPharma, IEEE-ISBP Conference, January 6, 2023, Zhuhai

36. Keynote Speech, GPT Architecture and Pharmaceutical Innovations, Annual Conference of HPC Society of Guangdong Provence, March 11, 2023, Guangzhou GPT架构的解读与药物创新的新思路, 广东省高性能计算学会2023年会, 2023年3月11日, 广州

37. Keynote Speech, AI Assisted Drug Discovery: From disruptive thinking to underlying logic, The 2^nd China Conference on AI and Health and Bioinformatics, March 31, 2023, Qingdao, 人工智能辅助药物发现——从颠覆性的思维到底层逻辑, 第二届中国人工智能健康与生物信息大会特邀报告，2023年3月31日，青岛

38. Keynote Speech, GPT architecture and the endpoints of drug innovation process and pharmacology, China Artificial Intelligence for Pharma R&D Conference 2023(CAPR2023), May 25-26, 2023, Shanghai, 中国AI药物研发大会,2023年5月25-26日，上海

39. Keynote Speech, DNN architecture and the endpoints of drug innovation, The 17th Oriental Congress of Cardiology(OCC 2023)-Forum for AI and Internet Medicine, May 24-28, Shanghai, 2023年东方心脏病学会议-人工智能与互联网医疗论坛，2023年5月24-28日在上海世博中心

40. Keynote Speech, Drug Innovation in GPT Era, The Greater Bay Innovation Pharmacy, June 2-3, 2023, Biotech Island, Guangzhou, GPT时代的药物创新, 人工智能与新药研发论坛, 2023首届粤港澳医药创新发展大会, 2023年6月2~3日, 广州生物岛

41. Invited Speech, AI-empowered natural product chemical biology: the explorations of non-conventional targets and probers, Natural Product Chemistry Session, The 33^rd Chinese Chemical Society Congress, June 19, 2023, Qingdao, 人工智能与天然药物化学: 探索非传统的靶标和先导化合物, 中国化学会33届年会天然产物化学分会, 青岛

42. Invited Speech, Deep Learning Basic Architectures and the Ending Points of Drug Discovery, The State Key Lab for Micro-biotech, Shandong University Qingdao, 深度学习基本架构与药物创新的终极问题, 山东大学微生物技术国家重点实验室, 2023年6月20日，青岛

43. Invited Speech, GPT Architecture and the Ending Points of Drug Discovery, Peking University in Shenzhen, June 29, 2023, GPT架构与药物创新的终点问题, 北京大学深圳研究生院, 深圳

44. Invited Speech, Deep Learning and Drug Innovation, July 3, 2023, Institute of Chinese Medical Science, University of Macau，澳门