简单介绍姓　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
中山大学教授，英国皇家化学会会士，匹兹堡大学和墨尔本皇家理工大学兼职教授、药物分子设计研究中心主任、广东省抗病原微生物药物与免疫工程技术研究中心副主任、2010年广东省引进科研团队核心成员、中国化学会计算化学专业委员会委员、广东省中西医结合学会中药专业委员会常务委员。 1988毕业于中国科学技术大学近代化学系，获理学博士学位。1990-1993年分别在澳洲国立大学、加拿大麦基尔大学做博士后研究。1993年以来，历任美国TRIPOS分子设计公司资深科学家，BIO-RAD萨特勒实验室研发部总监，德国Boehringer Ingelheim制药公司药物设计主管科学家，美国BioFocus-DPI制药公司药物设计总监。研究领域横跨化学、药学和信息科学。长期在第一线从事药物发现实验研究和生物/化学信息学算法研究。自上世纪80年代末他发表图映射/子图匹配/超图匹配统一算法以来，不断发表与药物分子设计学相关的算法，例如90年代发表的分子图识别算法GMA、解析蛋白质多维多量子NMR谱的模糊图算法CPA；2000年代发表的巨量分子图簇分析算法SCA、分子类药指数算法DLI；近年来发表的分子三维叠合并行算法WEGA、用于分子结构大数据挖掘的子图从头生成算法DSGA。这些算法中的大部分已经成为国际主流药物分子设计系统的核心引擎。在方法学研究基础上，他领导的团队发现了多种抗炎、病毒、抗癌、抗代谢类疾病药物的先导化合物，抗鼻咽癌的化合物进入动物药效学实验研究阶段。徐峻2009年归国创建中山大学药物分子设计研究中心，该机构由生物超级计算/算法、结构生物学、天然药物化学/现代中药、药物筛选与机理4个实验室和化合物储备中心组成。徐峻教授主持或曾经主持国家 “新药创制重大科技专项”、国家自然科学基金、广东省生物大数据重大专项、广州市药物创新重大科技专项。以第一或通讯作者在国际主流杂志发表研究论文近百篇。
研究组网址: www.rcdd.org.cn
研究方向药物分子设计方法学：基于结构的和配体的药物分子设计方法、化学信息学/生物信息学及数据挖掘算法、化学图论算法、大数据处理算法、高性能并行算法。
中药现代化：中药复方机理研究、中药网络药理学、中药活性成分与机理研究、天然产物药物成药性优化。
药物筛选：药物虚拟筛选方法、药物实体筛选方法。
特别关注：与LXR调控路径相关的炎症、代谢类疾病、恶性肿瘤、退行性疾病、传染性疾病治疗药物的先导化合物的发现。
教育经历1983.09 – 1988.09?? 中国科技大学近代大学化学系? 硕士/博士研究生
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
1991.10 – 1993.03?? 加拿大MicGill大学化学系 博士后
工作经历1993.03 – 1995.08?? 美国TRIPOS公司? 资深研究员
1995.08 – 1998.05?? 美国萨特勒波谱学实验室? 研发总监
1998.08 – 2002.02?? 德国Boehringer Ingelheim制药北美研发中心 主管科学家
2002.02 – 2007.09?? 美国DPI制药 药物设计与信息学总监
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
教学情况主讲课程
药物设计导论（研究生课程）
药学前沿（大学生高年级课程）
参讲课程
现代药物发现中的关键技术
社会/学术任职英国皇家化学会会士(FRSC),?匹兹堡大学兼职教授、墨尔本皇家理工大学兼职教授、中国化学会计算化学专业委员会委员、国家中医药管理局中药专利资源重点研究室学术委员会副主任、广东省超算学会常务理事、广东省中西医结合学会中药专业委员会常务委员。 计算机与应用化学杂志编委(2010)、Molecular Diversity杂志编委(2000)、Current Medicinal Chemistry编委(Editorial Board Member, 2014)
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科研项目?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、中药现代化研究（活性成分发现与寻靶、先导化合物发现与优化）
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）
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?2009年以来主持的国家级科技项目：?1、国家重大新药创制科技重大专项2010ZX09102-305，2010-2012，防治甲型H1N1流感的新药临床前与临床研究
2、国家重大新药创制科技重大专项“面向新药创制的动态可及小分子虚拟与实体化合物资源库”(课题编号2018ZX**)，2018.6-2021.12
3、国家自然科学基金(课题编号**)，2012-2015降血脂中药复方的多靶标作用机制
4、国家自然科学基金(课题编号**), 2015-2018基于配体-靶标网络的抗2型糖尿病药物设计新方法研究
5、广东省引进创新科研团队专项计划(编号)：重大人类致病病毒特异性药物研发，2011.1-2015.12
6、广州超级计算应用研发与扶持专项?(2012Y2-00048)基于生物学网络的药物设计关键技术研究与应用， 2013.1-2015.12
7、广东省前沿与关键技术创新(省重大科技)专项, 药物创新大数据公共服务平台(课题编号2015B), 2016-01-01 至 2018-12-31
论著专利Selected publications between?2018 and 2010:
2018
1.?????????????? 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
2.?????????????? 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
3.?????????????? 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?
4.?????????????? 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, 550-555
5.?????????????? 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.?
6.?????????????? 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
7.?????????????? 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.
2017
8.?????????????? 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.
9.?????????????? 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.?
10.??????????? 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, SREP-17-32768A, accepted on October 6, 2017. DOI: 10.1038/s41598-017-08848-4.?
11.??????????? 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/molecules** 12.??????????? 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. SREP-16-44982B, accepted on July 21, 2017. DOI: 10.1038/s41598-017-08848-4.
13.??????????? 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
14.??????????? 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.?
15.??????????? 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. (
16.??????????? Jiewen Du, Xin Yan, Zhihong Liu, Lu Cui, Peng Ding, Xiaoqing Tan, Xiuming Li, Huihao Zhou, Qiong Gu* and Jun Xu*. cBinderDB: a covalent binding agent database, Bioinformatics, 2016, 33(8): 1258-1260. DOI 10.1093/bioinformatics/btw801.?
17.??????????? 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.
18.??????????? 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.
19.??????????? 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, Nature Scientific Reports, 2016, 6:18987-19000. DOI: 10.1038/srep18987. ?2016, Published: 06 January
20.??????????? 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. DOI: 10.1161/CIRCRESAHA.116.309603. Published on December 9, 2016.
21.??????????? 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
22.??????????? 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/md**.
23.??????????? 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.
24.??????????? 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/ijms.?
25.??????????? 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.?
26.??????????? 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. DOI:10.2174/**66**5.?
27.??????????? 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.
28.??????????? Qianzhi Ding, Chanjuan Li, Ling Wang, Yali Li, Huihao Zhou, Qiong Gu*, Jun Xu*, Identifying Farnesoid X Receptor Agonists with Na?ve Bayesian and Recursive Partitioning Approaches, Medicinal Chemistry Communication, 2015, 6(7): 1393-1403. DOI: 10.1039/c5md00149h
29.??????????? Le Xiu, Qiong? Gu*, Jun Xu*, Identifying MurI Uncompetitive Inhibitors by Correlating Decomposed Binding Energies with Bioactivity, RSC Advances, 2015, 5(51): 40536 – 40545. DOI: 10.1039/C5RA03079J.?
30.??????????? 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. DOI:? 10.1039/c5ob00007f.?
31.??????????? 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?
32.??????????? 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.?
33.??????????? 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
34.??????????? 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? DOI: 10.1021/ct500607n.
35.??????????? 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.?
36.??????????? 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.?
37.??????????? 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?
38.??????????? 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.?
39.??????????? 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.??
40.??????????? 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/ml**, Publication Date (Web): June 16, 2014.
41.??????????? Ling Wang, Lei Chen, Zhihong Liu, Minghao Zheng, Qiong Gu*, Jun Xu, *, Predicting mTOR Inhibitors with a Classifier Using Recursive Partitioning and? Na?ve Bayesian Approaches, PLOS ONE, 2015, 9(5): e95221.Published: May 12, 2014, DOI: 10.1371/journal.pone.**.
42.??????????? 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. DOI: 10.1016/j.bcp.2013.09.017.
43.??????????? 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.
44.??????????? 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
45.??????????? 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.?
46.??????????? 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.**.
47.??????????? 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
48.??????????? 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. DOI: 10.1016/j.bbagen.2013.11.006.?
49.??????????? 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. DOI: 10.1021/ct400949b.?
50.??????????? 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. DOI: 10.1021/np400757k.
51.??????????? 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. DOI: 10.1016/j.bse.2013.12.012.?
52.??????????? 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.? DOI:10.1039/c4md00305e.?
2013
53.??????????? 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, Publication Date (Web): July 31, 2013 (Article), DOI: 10.1021/ci400322j .?
54.??????????? 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.
55.??????????? Jun Xu*, Arnold T. Hagler, Chemistry for Life Sciences, Science China Chemistry, 2013, 56(10)： 1-2.
56.??????????? 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. DOI: 10.1021/ci400391s.
57.??????????? 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. DOI:10.1007/s11426-013-4952-3.?
58.??????????? 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. DOI: 10.1021/ci300601q.?
59.??????????? 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, DOI 10.1007/s11030-013-9452-z.?
60.??????????? 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.?
61.??????????? 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. DOI: 10.1039/c3ra23172k.
62.??????????? 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. DOI: 10.1007/s11030-013-9437-y.
63.??????????? 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. DOI:10.1007/s11426-012-4761-0.?
2012
64.??????????? 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. DOI: 10.1007/s11030-012-9403-0.?
65.??????????? 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.?
66.??????????? 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/**.2012.674188.
67.??????????? 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. DOI: 10.1021/ci300067q.
68.??????????? 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
69.??????????? 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/ci** .
70.??????????? 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. DOI: 10.1021/ci100511v.
71.??????????? 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. DOI:10.1016/j.drudis.2010.12.003.
72.??????????? 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. DOI: 10.1016/j.bpc.2011.03.001.?
2010
73.??????????? 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. DOI:10.1039/c0np00005a.
74.??????????? 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. DOI: 10.3390/molecules**.
75.??????????? 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. DOI: 10.3866/PKU.WHXB**.
76.??????????? 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. DOI: 10.3866/PKU.WHXB**.?
77.??????????? 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. DOI: 10.1007/s11262-010-0526-z.
2008 and before
78.??????????? Jun Xu, Haibo Liu, Jiaju Zhou, Molecular Biology Interpretation of the Traditional Chinese Medicine, Planta Medica, 2008, 74(9): 1144.
79.??????????? Jun Xu*, Yizeng Liang, Progressive screening using scaffold-based classification approach( In Chinese), Computer & applied Chemistry, 2007, 24(1), 23-30.
80.??????????? Xu, J., Sun, Y, Liu, Y., Liang, Y. ,Graphic Formal Language for Markush Structure Representation, 2007 Computer & applied Chemistry , 2007, 24(1): 31-37.
81.??????????? Xian Chen, Yizeng Liang, Jun Xu*, Toward Automated Biochemotype Annotation for Commercial Available Compound Libraries, Molecular Diversity, 2006,10(3): 495-509.?? DOI:10.1007/s11030-006-9047-z.
82.??????????? 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. DOI: 10.1007/s11030-006-9023-7.
83.??????????? Jun Xu, 2D-Structure and Substructure Searching, Chemoinformatics - From Data to Knowledge, Ed. J. Gasteiger, 2003, Wiley-VCH.
84.??????????? Jun Xu, A New Approach to Find Natural Chemical Structure Classes, J. Medicinal Chemistry, 2002, 45, 5311-5320.
85.??????????? Jun Xu, Arnold T. Hagler, Chemoinformatics and Drug Discovery, Molecules, 2002, 7, 566-600.
86.??????????? 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. DOI: 10.1021/ci000026+.
87.??????????? Jun Xu, Chemical Diversity Exploration and Combinatorial Chemistry in Drug Discovery, Progress in Chemistry, 1999, 11(3): 286-299.
88.??????????? Jun Xu, C-13 NMR Spectral Prediction by Means of Generalized Atom Center Fragment Method, Molecules, 1997, 2: 131-145.
89.??????????? 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.
90.??????????? Jun Xu, The Use of Fuzzy Graph in Chemical Structure Research, Fuzzy Logic in Chemistry, Academic Press., Ed. Dennis H. Rouvray, 1998, 249-281.
91.??????????? 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.
92.??????????? Jun Xu, Fuzzy graph theory applications in structure determination and elucidation from multidimensional NMR, J. of Spectroscopy, 1995, 34(1): 1-9.
93.??????????? 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. DOI:10.1006/jmrb.1994.1006.
94.??????????? 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. DOI: 10.1021/ci00018a020.?
95.??????????? 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.
96.??????????? 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.
97.??????????? 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.
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获奖情况2009年苏州工业园第三届科技领军人才
2010年苏州第一届科教领军人才
学术交流1???????????? Charles Perkins Centre, The University of Sydney?????????????? New method for anti-diabetes drug discovery?? Sydney, Australia ??????????? January 19, 2015????????????? Invited Speaker
2???????????? Research School of Chemistry, Australian National University??????? New methods to identify drug leads against systematic diseases??? Canberra, ACT 2601, Australia???? Tuesday, January 20, 2015????????????? Invited Speaker
3???????????? American Association Pharmaceutical Scientists? Pharmacological Network Navigator?????????????? San Diego, USA? Nov 2-6, 2014??? Speaker
4???????????? 2014 Innovative TCM & Botanic Drug International Summit?????????? Exploring TCM mechanism of action: case studies??????????? Nanchang, China????????????? Sept 18-19, 2014?????????????? Keynote Speaker and Session Chair
5???????????? International Conference on Theoretical and High Performance Computational Chemistry 2014 New Methodology and HPC-Supported Algorithms for Drug Discovery?????????????? Beijing, China???? Sept 14-18, 2014????????????? Speaker
6???????????? 13th Meeting of the Consortium for Globalization of Chinese Medicine??? Chemomics-guided TCM Mechanism Elucidation???????? Beijing, China???? Aug 27-29, 2014?????????????? Panelist
7???????????? The 9th International Symposium for Chinese Medicinal Chemists????????????? Drug Design Methodology in Big Data Era?????? Shengyang, China??????????? Aug 18, 2014????? Session Chair and Speaker
8???????????? Drug Discovery and Therapy World Congress 2014 ?????????? Privileged Fragment Target Network for Anti T2D Drug Discovery?????? Boston, USA?????? June 16-19, 2014????????????? Session Chair and Speaker
9???????????? School of Department of Pharmacology ?The Mutual Inspirations of TCM and West Medicine???????????? New Haven, Connecticut 06520-8066????? 2014/4/1???????????? Keynote
10?????????? Taiwan Medicinal Chemistry Society 2014 Annual Conference????? The Mutual Inspirations of TCM and West Medicine? Taipei??? 2014-1-21 2014-1-23????? Keynote
11?????????? China Medicinal Chemistry Society 2014 Annual Conference???????? HPC and High Performance Drug Discovery?????? Ji’nan???? Nov 18-20, 2014?????????????? Invited
12?????????? 2013 Innovative TCM and Botanic Medicine International Summit????????????? TCM and Medicinal Chemistry?????? Nanchang??????????? Nov 6-7, 2013??? Keynote
13?????????? National Center for Biotechnology Information(NCBI)?????? Biochemome-based Drug Discovery??????????? Bethesda, USA?? 2013.8.26??????????? Invited
14?????????? The 4th Australia-China Biomedical Research Conference????????????? Molecular glue: a new mechanism for anti virus drug discovery Hangzhou??????????? 2013.10.10-13??? Invited
15?????????? School of Medicine, University of Pennsylvania??? Chemoinformatics and Drug Discovery: Anti-Flu agents from Traditional Chinese Medicine?????? Philadelphia, USA?????????????? 2013.8.29??????????? Invited
16?????????? The 15th SAPA-NE Annual Conference ?? Drug Innovation? and World Traditional Medicine Patent Database?????????? Cambridge,USA? 2013.5.25-26????? Keynote
17?????????? School of Pharmacy, University of Pittsburgh??????? Chemomics& Drug Innovation?????????????? Pittsburg, USA??? 2013.3.29??????????? Invited
18?????????? University of California San Diego???????????? Drug Discovery Inspired by Mother Nature?????????????? San Diego USA?? 2012.10.1??????????? Invited
19?????????? Mechanism-based Natural Product? Development Conference????? Seeking natural biochemotypes and the natural assembly rules ofthe Biochemome??????????? Vancouver, Canada?????????????? 2012.9.21-22????? Session Chair, Keynote
20?????????? The 28th Chinese Chemical Society Annual Conference??? From Genomics to Chemomics???????? Chengdu, China 2012.4.13-15????? Invited
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