姓　名：徐峻
性　别：男
民　族：汉
出生年月：1958.10
籍　贯：安徽
学　历：理学博士

◆ 联系方式

Phone:  020-39943074
E-mail:  xujun9@mail.sysu.edu.cn
地　址：中山大学药学院药物分子设计研究中心，广州中山大学城外环东路132号，邮政编码510006

　　徐峻，中山大学药学院教授，博士生导师、药物分子设计中心主任、中山大学人类病毒学研究所PI、2010年广东省引进科研团队核心成员。

　　徐峻于1989年毕业于中国科技大学近代化学系, 获理学博士学位。1990-1993年分别在澳大利亚国立大学(ANU)化学研究院(RSC)、加拿大蒙特利尔麦基尔大学做博士后研究。，从事多维多量子核磁共振理论研究和蛋白质NMR结构研究。1993年后，历任美国TRIPOS分子设计公司资深科学家，BIO-RAD萨特勒波谱学研究所(Sadtler Laboratories) 研究开发部总监，德国Boehringer Ingelheim制药公司药物设计研究组负责人，美国BioFocusDPI制药公司药物设计总监。

　　在美国制药工业界从事科研和管理工作近20年之后，于2009年春，归国任教，创立中山大学药物分子设计生物超算研究和中心。该研究中心已经发展成具有计算机辅助药物设计、生物超算、小分子储备、植物化学、药物合成、X-射线晶体结构实验室的原创药物设计力量。研究中心成立3年来，在研项目13项，包括“重大新药创制”科技重大专项、广东省引进创新科研团队项目、中山大学重大项目培育和新兴、交叉学科项目、国家自然科学基金。2010年以来，该中心的研究团队在国际核心期刊发表论文20多篇，申请国内外专利和软件著作权多项。与美国、澳大利亚、日本、德国、荷兰著名研究机构建立了合作研究关系。

　　徐峻专长于图论算法及其在化学科学、生命科学中的应用。他的基于偏序集论的通用图同构、同态、最大公用子结构算法GMA是世界上最早的大型关系式化学结构数据库之一RS3的搜索引擎，也是分子识别与感知的核心算法。他的模糊图映射算法是计算机解析蛋白质多维核磁共振波谱的核心技术，成为世界知名的分子设计软件Sybyl的重要模块（Capri）。他的基于结构的簇分析算法SCA、类药指数DLI方法在JMC和JCICS杂志上发表后，被业界广泛引用，并成为著名分子设计软件MOE（Chemical Computing Group）的模块。主要研究方向为：药物设计、计算化学领域中并行计算算法、图论算法、海量化学结构数据库检索引擎。在药学领域，研究基于科学原理的中药解析与创新、从事抗病毒（流感，乙肝）、抗菌素（耐药菌）、抗代谢类疾病、抗神经退行性疾病、抗癌和抗炎药物的研发。徐峻教授的团队包括结构生物学家、药物化学家、天然产物学家、计算化学家、量子化学家、化学信息学家。与美国、日本、德国、荷兰、澳大利亚工业界和学术界有课题合作。

◆ 个人简历

1、1983.09 – 1988.09   中国科技大学近代大学化学系  博士研究生
2、1990.04 – 1992.10   澳大利亚国立大学高等化学研究院核磁共振中心  博士后
3、1991.10 – 1993.03   加拿大MicGill大学化学系 博士后
4、1993.03 – 1995.08   美国TRIPOS公司  资深研究员
5、1995.08 – 1998.05   美国萨特勒波谱学实验室  研发总监
6、1998.08 – 2002.02   德国Boehringer Ingelheim制药北美研发中心 主管科学家
7、2002.02 – 2007.09   美国DPI制药 药物设计与信息学总监
8、2008.03 – 至今         中山大学药学院  教授、博士导师，药物分子设计研究中心主任

◆ 研究方向

1、药物设计方法学（化学信息学、生物信息学算法研究、生物云计算、超算）
2、药物设计应用（先导化合物发现、优化）
3、药物研发（抗病毒药物、抗菌素、抗代谢类药物、抗炎药物、抗衰老药物）

◆ 研究课题

1、 新药创制重大专项：抗甲流新药临床前与临床研究
2、 广东省引进创新科研团队项目：抗病毒与免疫细胞的再生工程研究
3、 中大重大项目培育和新兴、交叉学科项目：生物化学代谢通路研究
4、 中国-德国-荷兰国际合作项目：药物分子物理化学稳定性研究
5、 国家自然科学基金：降血脂中药复方的多靶标作用机制研究

◆ 已发表的代表性论文

1. Jiansong Fang , Dane Huang, Wenxia Zhao, Hu Ge, Hai-Bin Luo * , and Jun Xu*, A new protocol for predicting novel GSK-3β ATP competitive inhibitors, J. Chem. Inf. Model. 2011, 51, 1431–1438.

2. Wenxia Zhao, Ling Wang, Hu Ge, Qiong Gu, Jiabo Li*, Jun Xu*, Three-dimensional pharmacophore modeling of liver-1 X receptor agonists, J. Chem. Inf. Model., 2011, published as ASAP paper.

3. Liu, H., Hu, G., Peng, Y., Xiao, P., and Xu*, J. Molecular Mechanism of Action for Reversible P2Y12 Antagonists, Biophysical Chemistry 155 (2011) 74–81.

4. Yan, A., Wang, L., Xu, S., Xu*, J. Aurora-A Kinase Inhibitor Scaffolds and Binding Modes, Drug Discovery Today, Volume 16, Numbers 5/6, March 2011, 260-269.

5. Ge, H, Wang, Y., Xu*, J., et. al., Anti-flu Agents from TCM, Natural Product Reports, Royal Society of Chemistry, 2010, 1758-1780.

6. Ding, X., Jiang, L., Ke, C., Yang, Z., Lei, C., Cao, K., Xu, J., Xu, L., Yang, X., Zhang, Y, Huang, P., Huang, W., Zhu, X., He, Z., Liu, L., Li, J., Yuan, J., Wu, J., Tang*, X., Li*, M. Amino acid sequence analysis and identification of mutations under positive selection in hemagglutinin of 2009 influenza A (H1N1) isolates. Virus Genes, August 31, 2010, 41(3):329-40.

7. Gu, Q., Xu*, J.; Gu*, L. Selecting Diversified Compounds to Build a Tangible Library for Biological and Biochemical Assays. Molecules 2010, 15, 5031-5044.

8. Liu, H., Cui, W., Xu, J.*, Peng, Y.*, Zhou, J., and Xiao, P., Molecular Simulations of the Inhibition of Active Components in Traditional Chinese Medicine on the Thromboxane A2 Receptor, Acta Phys. Chim. Sin., 2010 Vol.26, 2549-2556.

9. Liu, H., Xu*, J. et. al., “Targets of Danshen’s Active Components for Activating Blood Circulation Activities”, Acta Phys. Chim. Sin., 2010, 26(1), 199-205.

10. Xu, J. et al. “Toward Automated Biochemotype Annotation for Commercial Available Compound Libraries”, 2006, Molecular Diversity, 495-509.

11. Jun Xu, Qiang Zhang, and Chen-Kon Shih, “V-Cluster Algorithm: A New Algorithm for Clustering Molecules Based upon Numeric Data”, J. of Molecular Diversity., 2006, 10, 463-478.

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

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

14. Xu, J. and Hagler, A. “Chemoinformatics and Drug Discovery”, Molecules, 2002, 7, 566-600.

15. Xu, J. and Stevenson, J., “Drug-Like Index: A New Approach to Measure Drug-Like Compounds and Their Diversity”, J. Chem. Inf. Comput. Sci., 2000, 40, 1177-1187.

16. Xu, J., “C-13 NMR Spectral Prediction by Means of Generalized Atom Center Fragment Method”, 1997, Molecules, Vol. 2, 131-145.

17. Xu, J., “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.

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

19. Xu, J., Weber, P.L., Borer, P.N., “Computer-assisted assignment of peptides with non-standard amino acids”, Journal of Biomolecular NMR, 1995, No. 5, 183-192.

20. 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, Vol. 103, 53-58.

BIOGRAPHICAL SKETCH

Name:  Jun Xu	POSITION TITLE Professor, Director Research Center for Drug Discovery School of Pharmaceutical Sciences & Institute of Human Virology Sun Yat-sen University Guangzhou, China 510006
eRA COMMONS USER NAME (credential, e.g., agency login)

EDUCATION/TRAINING

A. Personal Statement
Until recently, I worked in the pharmaceutical industry, practicing chemoinformatics and computer-aided drug design (CADD) for over 20 years. Most recently, I was director of CADD at DPI/Biofocus, a drug discovery CRO. Prior to joining DPI, I was a principal scientist managing the computational chemistry and cheminformatics group at Boehringer Ingelheim Pharmaceuticals, Inc. (BIPI). Before joining BIPI, I held an R&D director position at BIO-RAD Sadtler Division, and was a senior staff scientist developing drug discovery related technology at both OMG (now merged with Accelrys) and Tripos. In 2009, I became Professor of Medicinal Chemistry and CADD, and the Director and Founding Professor of the Research Center for Drug Discovery (RCDD) and the HPC Center for Life Sciences (HPCCLS) at Sun Yat-Sen University (SYSU) in Guangzhou, China. My main focus at SYSU has been to apply the principles of chemoinformatics to the design of traditional Chinese medicine (TCM) remedies. To this end, I have developed TCM databases, including a database of compounds containing herbs used in TCM prescriptions, along with the corresponding disease states treated. We have also built a repository of these compounds, which now stands at ~7000 compounds and is growing at the rate of several hundred compounds/mo. My labs are equipped for natural product or traditional Chinese medicine (TCM) extraction, separation, purification, structure elucidation, biological screening, and crystallography. We have recently derived a new combination of TCM herbs for the treatment of flu in response to a program launched by the Ministry of Health of China.

B. Positions and Honors
Positions and Employment

Other Experience and Professional Memberships

Honors

C. Selected Peer-reviewed Publications
Most relevant to the current application

1. Dane Huang, Qiong Gu, Hu, Ge, Jiming Ye, Noeris K. Salam, Arnie Hagler, Hongzhuan Chen, and Jun Xu*, On the Value of Homology Models for Virtual Screening: Discovering 2 hCXCR3 Antagonists by Pharmacophore-Based and Structure-Based Approaches, Journal of Chemical Information and Modeling, Received: February 5, 2012.
2. Jianrong Xu, Jun Xu* and 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, Vol. 30, No. 1, 2012, 1–14.
3. Jiansong Fang , Dane Huang, Wenxia Zhao, Hu Ge, Hai-Bin Luo * , and Jun Xu*, A new protocol for predicting novel GSK-3β ATP competitive inhibitors, J. Chem. Inf. Model. 2011, 51, 1431–1438.
4. Wenxia Zhao, Ling Wang, Hu Ge, Qiong Gu, Jiabo Li*, Jun Xu*, Three-dimensional pharmacophore modeling of liver-1 X receptor agonists, J. Chem. Inf. Model., 2011, published as ASAP paper.
5. Liu, H., Hu, G., Peng, Y., Xiao, P., and Xu*, J. Molecular Mechanism of Action for Reversible P2Y12 Antagonists, Biophysical Chemistry 155 (2011) 74–81.
6. Yan, A., Wang, L., Xu, S., Xu*, J. Aurora-A Kinase Inhibitor Scaffolds and Binding Modes, Drug Discovery Today, Volume 16, Numbers 5/6, March 2011, 260-269.
7. Ge, H, Wang, Y., Xu*, J., et. al., Anti-flu Agents from TCM, Natural Product Reports, Royal Society of Chemistry, 2010, 1758-1780.
8. Jin-Qiang Hou, Shuo-Bin Chen, Jia-Heng Tan, Tian-Miao Ou, Hai-Bin Luo, Ding Li, Jun Xu,
9. Lian-Quan Gu,* and Zhi-Shu Huang*, New Insights into the Structures of Ligand-Quadruplex Complexes from Molecular Dynamics Simulations, J. Phys. Chem. B 2010, 114, 15301–15310.
10. Ding, X., Jiang, L., Ke, C., Yang, Z., Lei, C., Cao, K., Xu, J., Xu, L., Yang, X., Zhang, Y, Huang, P., Huang, W., Zhu, X., He, Z., Liu, L., Li, J., Yuan, J., Wu, J., Tang*, X., Li*, M. Amino acid sequence analysis and identification of mutations under positive selection in hemagglutinin of 2009 influenza A (H1N1) isolates. Virus Genes, August 31, 2010, 41(3):329-40.
11. Gu, Q., Xu*, J.; Gu*, L. Selecting Diversified Compounds to Build a Tangible Library for Biological and Biochemical Assays. Molecules 2010, 15, 5031-5044.
12. Liu, H., Cui, W., Xu, J.*, Peng, Y.*, Zhou, J., and Xiao, P., Molecular Simulations of the Inhibition of Active Components in Traditional Chinese Medicine on the Thromboxane A2 Receptor, Acta Phys. Chim. Sin., 2010 Vol.26, 2549-2556.
13. Liu, H., Xu*, J. et. al., “Targets of Danshen’s Active Components for Activating Blood Circulation Activities”, Acta Phys. Chim. Sin., 2010, 26(1), 199-205.
14. Xu, J. et al. “Toward Automated Biochemotype Annotation for Commercial Available Compound Libraries”, 2006, Molecular Diversity, 495-509.
15. Jun Xu, Qiang Zhang, and Chen-Kon Shih, “V-Cluster Algorithm: A New Algorithm for Clustering Molecules Based upon Numeric Data”, J. of Molecular Diversity., 2006, 10, 463-478.
16. Xu, J. “2D-Structure and Substructure Searching”, Chemoinformatics - From Data to Knowledge, Ed. J. Gasteiger, 2003, Wiley-VCH.
17. Xu, J., “A New Approach to Find Natural Chemical Structure Classes”, J. Medicinal Chemistry, 2002, 45, 5311-5320.
18. Xu, J. and Hagler, A. “Chemoinformatics and Drug Discovery”, Molecules, 2002, 7, 566-600.
19. Xu, J. and Stevenson, J., “Drug-Like Index: A New Approach to Measure Drug-Like Compounds and Their Diversity”, J. Chem. Inf. Comput. Sci., 2000, 40, 1177-1187.
20. Xu, J., “C-13 NMR Spectral Prediction by Means of Generalized Atom Center Fragment Method”, 1997, Molecules, Vol. 2, 131-145.
21. Xu, J., “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.
22. Xu, J., “The Use of Fuzzy Graph in Chemical Structure Research”, 1998, Fuzzy Logic in Chemistry, Academic Press., Ed. Dennis H. Rouvray, 249-281.
23. Xu, J., Weber, P.L., Borer, P.N., “Computer-assisted assignment of peptides with non-standard amino acids”, Journal of Biomolecular NMR, 1995, No. 5, 183-192.
24. 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, Vol. 103, 53-58.
    
    Additional recent publications of importance to the field (in chronological order)
25. Xu, J. et al. “Graphic Formal Language for Markush Structure Representation”, 2007 Computer & applied Chemistry, 2007, Vol.24 No.1 P.31-37.
26. Xu, J. “2D-Structure and Substructure Searching”, Chemoinformatics - From Data to Knowledge, Ed. J. Gasteiger, 2003, Wiley-VCH.
27. Xu, J., “C-13 NMR Spectral Prediction by Means of Generalized Atom Center Fragment Method”, 1997, Molecules, Vol. 2, 131-145.
28. Xu, J., “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.
29. Xu, J., “The Use of Fuzzy Graph in Chemical Structure Research”, 1998, Fuzzy Logic in Chemistry, Academic Press., Ed. Dennis H. Rouvray, 249-281.
30. Xu, J., Weber, P.L., Borer, P.N., “Computer-assisted assignment of peptides with non-standard amino acids”, Journal of Biomolecular NMR, 1995, No. 5, 183-192.
31. Xu, J., “Fuzzy graph theory applications in structure determination and elucidation from multidimensional NMR”, J. of Spectroscopy, 1995, Vol 34, No. 1., 1-9.
32. 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, Vol. 103, 53-58.
33. 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, Vol. 34, No. 2, 349-356.
34. 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, Vol. 33, No. 5, 668-682.
35. 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, Vol. 33, No. 3, 490-500.
36. 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, Vol. 33, No. 3, 457-489.
37. Xu, J., Zhang, M. “Partial ordering and perception of molecular structures”, Kexue Tongbao (Science Bulletin, English), 1991, Vol. 36, No. 20, 109-115.
38. Xu, J., Gray, B.N. and Brown, L.R. “Branched trees and coherence transfer pathways in multidimensional NMR spectroscopy: use of the HBA algorithm to predict spectra”, Tetrahedron Computer Methodology, 1990, Vol. 3, No. 6b, 479-497.
39. Xu, J., Zhang, M. “General chemical structure match algorithm”, Computer and Applied Chemistry, 1990, Vol. 7, No. 2, 137-142.
40. Xu, J., Zhang, M. “Creating supergraphs from subgraphs”, Journal of Computer Science, 1990, No. 9, 671-678.
41. Xu, J., Zhang, M. “The representation and recognition of Markush structures”, Chemistry, 1990, No. 11, 58-65.
42. Xu, J., Zhang, M. “HBA: A new algorithm for structural match and applications”, Tetrahedron Computer Methodology, 1989, Vol. 2, No. 2, 349-356.
43. Xu, J., Zhang, M. “A heuristic-backtracking algorithm for structural match”, Chemical Journal of Chinese University (English), 1989, Vol. 5, No. 2, 179-186.
44. Xu, J., Zhang, M. and Xu, Y. “Representation of nondeterministic graphic knowledge and a linear notation for graphs”, Mini and Microcomputers and Their Applications, ISMM, 1989, 261-264.
45. Xu, J., Zhang, M. “Algorithms for computer-assisted organic synthetic design”, Chemistry, 1989, Vol. 8, 58-64.

D. Research Support
Ongoing Research Support

2010ZX09102-305 (the Major scientific and technological special project of the ministry of Science and Technology of China) 2.4M RMB 10/31/12-13/31/12
Anti-H1N1 virus TCM remedies pre-clinic and clinic trial studies.
Role: PI

Guangdong Recruitment Program of Creative Research Groups 3.0M RMB 10/31/10-15/31/10
Anti-HBV virus TCM remedies pre-clinic and clinic trial studies.
Role: Key Investigator

Interdisciplinary and frontier science grant, Sun Yat-Sen University 1.0 MRMB 10/01/09-12/01/09
GPS for Pathway-analysis based CADD System
Role: PI

81173470/H2903 (NSF Funding)
Multi-targeted MOAs for hypolipemic TCM drugs 0.55 M RMB 12/01/12-12/01/15
Role: PI

SS2012AA021108 (the Major scientific and technological special project of the ministry of Science and Technology of China) 3.0 M RMB 06/01/12-06/01/17
Novel Drug Design Technology for TCM and Polypharmacology
Role: PI