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  • 姓  名:侯廷军
  • 职称职务:药物代谢和药物分析研究所副所长、教授、博士生导师
  • 联系电话:0571-88208412
  • 电子邮箱:tingjunhou@zju.edu.cn
  • 办公地址:浙江大学紫金港校区药学院446
个人简介

一.学习工作经历

1、学历背景:

1992年至1997年:北京大学化学学士
1997年至2002年:北京大学理学博士

2、工作经历:
2002年至2004年:北京大学化学系,博士后

2004年至2008年:美国加州大学圣地亚哥分校,博士后和项目研究员
2009年至2012年:苏州大学功能纳米与软物质研究院/药学院,特聘教授、博士生导师

2013年3月至今:浙江大学药学院,求是特聘教授、博士生导师

 

二.研究方向

主要研究方向包括:(1). 基于靶标结构的虚拟筛选方法研究;(2). 基于人工智能的ADMET和类药性预测方法研究;(3). 重要靶点的药物分子设计和筛选;(4). 基于多尺度分子模拟的靶标-配体识别作用机制研究。

 

三.主要研究成果

(1). 学术成果简介

长期从事计算机辅助药物分子设计方法学和应用研究,主要研究成果包括:(1). 对MM/GB(PB)SA自由能预测方法中的核心理论问题进行了系统研究,发展了多种基于靶点结构的高精度及高效的虚拟筛选方法并成功用于重要靶点的药物分子设计;(2). 发展了一系列基于人工智能计算的ADMET性质和类药性预测新方法、新模型和新程序,并被国际大型分子模拟软件系统(如AMBER和MOE)、知名制药公司和国内外同行广泛采用;(3). 通过模拟和实验的结合成功发现多个重要靶标(ROCK1、MIF、ALK、A2A、AR)的活性分子。

PNASAdv Drug Delivery RevWIRES Comput Mol SciJ Med ChemMol PharmaceuticsMol Cell ProteomicsDrug Discov TodayJ Chem Theory ComputJ Proteome ResMol Cancer TherPLoS Comput BiolJ Chem Inf ModelBioinformaticsJ CheminformaticsJ Mol BiolPCCPAntiviral ResJ Phys Chem BJ Comput Chem等SCI收录期刊上发表论文300余篇,22篇论文入选ESI和扩展ESI高引论文;他引超过7100次,H因子为45;获软件著作权和授权专利20项。在CADD和化学信息学权威期刊J Chem Inf Model上发表研究论文38篇,文章数总排名列第15位,华人第1

 

(2). 近期代表性论文.

1.Jun Shang, Ben Hu, Junmei Wang, Feng Zhu, Yu Kang, Dan Li, Huiyong Sun, De-Xin Kong*, Tingjun Hou*, Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products, Journal of Chemical Information and Modeling, 2018, 58, 1182-1193. (期刊当月点击量第12)

2.Huiyong Sun, Lili Duan, Fu Chen, Hui Liu, Zhe Wang, Peichen Pan, Feng Zhu, John Z. H. Zhang, Tingjun Hou*, Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches, Physical Chemistry Chemical Physics, 2018, 20, 14450-14460.

3.Peichen Pan, Huidong Yu, Qinglan Liu, Xiaotian Kong, Hu Chen, Jiean Chen, Qi Liu, Dan Li, Yu Kang, Huiyong Sun, Wenfang Zhou, Sheng Tian, Sunliang Cui, Feng Zhu, Youyong Li, Yong Huang*, Tingjun Hou*, Combating drug-resistant mutants of ALK with potent and selective Type-I1/2 inhibitors by stabilizing unique DFG-shifted loop conformation, ACS Central Science, 2017, 3, 1208-1220. (期刊当月点击量第1)

4.Tailong Lei, Huiyong Sun, Yu Kang, Feng Zhu. Hui Liu, Wenfang Zhou, Zhe Wang, Dan Li, Youyong Li, Tingjun Hou*, ADMET evaluation in drug discovery. 18. Reliable prediction of chemical-induced urinary tract toxicity by boosting machine learning approaches, Molecular Pharmaceutics, 2017, 14, 3935-3953.

5.Tailong Lei, Fu Chen, Hui Liu, Huiyong Sun, Yu Kang, Dan Li, Youyong Li, Tingjun Hou*, ADMET evaluation in drug discovery. 17. Development of quantitative and qualitative prediction models for chemical-induced respiratory toxicity, Molecular Pharmaceutics, 2017, 14, 2407-2421. (扩展ESI高引论文)

6.Huiyong Sun, Youyong Li, Mingyun Shen, Dan Li, Yu Kang, Tingjun Hou*, Characterizing drug-target residence time with metadynamics: how to achieve dissociation rate efficiently without losing accuracy against much time-consuming approaches,Journal of Chemical Information and Modeling, 2017, 57, 1895-1906.

7.Hui Liu, Fu Chen, Huiyong Sun, Dan Li, Tingjun Hou*, Improving the efficiency of non-equilibrium sampling in the aqueous environment via implicit-solvent simulations, Journal of Chemical Theory and Computation, 2017, 13, 1827-1836.

8.Ting Feng, Fu Chen, Yu Kang, Huiyong Sun, Hui Liu, Dan Li, Feng Zhu, Tingjun Hou*, HawkRank: a new scoring function for protein-protein docking based on weighted energy terms, Journal of Cheminformatics, 2017, 9, 66.

9.Hui Liu, Dan Li, Youyong Li, Tingjun Hou*, Atomistic molecular dynamics simulations of ATP-binding cassette transporters, WIREs Computational Molecular Science, 2016, 6, 255-265. (内封面论文)

10.Fu Chen, Hui Liu, Huiyong Sun, Peichen Pan, Youyong Li, Dan Li, Tingjing Hou*, Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein docking, Physical Chemistry Chemical Physics, 2016, 18, 22129-22139. (扩展ESI高引论文)

11.Huiyong Sun, Pengcheng Chen, Dan Li, Youyong Li, Tingjun Hou*, Directly-binding rather than induced-fit dominated binding affinity difference in (S) and (R)-crizotinib bound MTH1, Journal of Chemical Theory and Computation, 2016, 12, 851-860.

12.Hui Liu, Tingjun Hou*, CaFE: a tool for binding affinity prediction using end-point free energy methods, Bioinformatics, 2016, 32, 2216-2218.

13.Mojie Duan, Na Liu, Wenfang Zhou, Dan Li, Minghui Yang*, Tingjun Hou*, Structural diversity of ligand-binding androgen receptors revealed by microsecond long molecular dynamics simulations and enhanced sampling,  Journal of Chemical Theory and Computation, 2016, 12, 4611-4619. 

14.Shuangquan Wang, Huiyong Sun, Hui Liu, Dan Li, Youyong Li, Tingjun Hou*, ADMET evaluation in drug discovery. 16. Predicting hERG blockers by combining multiple pharmacophores and machine learning approaches, Molecular Pharmaceutics, 2016, 13, 2855-2866. (扩展ESI高引论文)

15.Zhe Wang, Huiyong Sun, Xiaojun Yao, Dan Li, Lei Xu, Youyong Li, Sheng Tian, Tingjun Hou*, Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: prediction accuracy of sampling power and scoring power, Physical Chemistry Chemical Physics, 2016, 18, 12964-12975. (扩展ESI高引论文)

16.Sheng Tian, Junmei Wang, Youyong Li, Tingjun Hou*, The application of in silico drug-likeness predictions in pharmaceutical research, Advanced Drug Delivery Reviews, 2015, 86, 2-10. (该期成药性预测专刊客座主编)

17.Huiyong Sun, Youyong Li, Sheng Tian, Junmei Wang, Tingjun Hou*, P-loop conformation governed Crizotinib resistance in G2032R-mutated ROS1 tyrosine kinase: clues from free energy landscape, PLoS Computational Biology, 2014, 10, e1003729.

18.Huiyong Sun, Youyong Li, Mingyun Shen, Sheng Tian, Lei Xu, Peichen Pan, Yan Guan, Tingjun Hou*, Assessing the performance of MM/PBSA and MM/GBSA methods. 5. improved docking performance by using high solute dielectric constant MM/GBSA and MM/PBSA rescoring, Physical Chemistry Chemical Physics, 2014, 16, 22035-22045. (扩展ESI高引论文,SCI引用111)

19.Huiyong Sun, Youyong Li, Sheng Tian, Lei Xu, Tingjun Hou*, Assessing the performance of MM/PBSA and MM/GBSA methods. 4. accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set, Physical Chemistry Chemical Physics, 2014, 16, 16719-16729. (ESI高引论文,SCI引用147)

20.Qian Zhang, Wei Zhang, Youyong Li, Junmei Wang, Jian Zhang, Tingjun Hou*, MORT: a powerful foundational library for computational biology and CADD, Journal of Cheminformatics, 2014, 6, 36. (期刊当月点击量最高的论文之一)

21.Lei Xu, Yu Zhang, Longtai Zheng, Chunhua Qiao, Youyong Li, Dan Li, Xuechu Zhen*, Tingjun Hou*, Discovery of novel inhibitors targeting macrophage migration inhibitory factor via structure-based virtual screening and bioassays, Journal of Medicinal Chemistry, 2014, 57, 3737-3745. (扩展ESI高引论文)

22.Dan Li, Lei Xu, Youyong Li, Sheng Tian, Huiyong Sun, Tingjun Hou*, ADMET evaluation in drug discovery. 13. development of in silico prediction models for P-glycoprotein substrates, Molecular Pharmaceutics, 2014, 11, 716-726. (扩展ESI高引论文)

23.Sheng Tian, Huiyong Sun, Peichen Pan, Dan Li, Xuechu Zhen*, Youyong Li*, Tingjun Hou*, Assessing ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibility, Journal of Chemical Information and Modeling, 2014, 54, 2664-2679. (扩展ESI高引论文)

24.Lei Xu, Huiyong Sun, Youyong Li, Junmei Wang, Tingjun Hou*, Assessing the performance of MM/PBSA and MM/GBSA methods. 3. the impact of force fields and ligand charge models, Journal of Physical Chemistry B, 2013, 117, 8408-8421. (ESI高引论文,SCI引用178)

25.Lei Chen, Youyong Li, Huidong Yu, Liling Zhang, Tingjun Hou*, Computational models for predicting substrates and inhibitors of P-glycoprotein, Drug Discovery Today, 2012, 17, 343-351. (SCI引用74)

26.Tingjun Hou*, Nan Li, Youyong Li, Wei Wang, Characterization of domain-peptide interaction interface: prediction of SH3 domain-mediated protein-protein interaction network in yeast by generic structure-based models, Journal of Proteome Research, 2012, 11, 2982-2995. (扩展ESI高引论文,SCI引用126)

27. Dongyue Cao, Junmei Wang, Rui Zhou, Youyong Li, Huidong Yu, Tingjun Hou*, ADMET evaluation in drug discovery. 11. PharmacoKinetics Knowledge Base (PKKB) - a comprehensive database of pharmacokinetic and toxic properties for drugs, Journal of Chemical Information and Modeling, 2012, 52, 1132-1137. (期刊年度点击量第1)

28.Lei Chen, Youyong Li, Qin Zhao, Hui Peng, Tingjun Hou*, ADME evaluation in drug discovery. 10. predictions of P-glycoprotein inhibitors using recursive partitioning and naive Bayesian classification techniques, Molecular Pharmaceutics, 2011, 8, 889-900. (扩展ESI高引论文,SCI引用84)

29.Tingjun Hou*, Junmei Wang, Youyong Li, Wei Wang*, Assessing the performance of the MM/PBSA and MM/GBSA methods: II. the accuracy of ranking poses generated by molecular docking calculations, Journal of Computational Chemistry, 2011, 32, 866-877. (ESI高引论文,SCI引用279)

30.Tingjun Hou*, Junmei Wang, Youyong Li, Wei Wang*, Assessing the performance of the MM/PBSA and MM/GBSA methods: I. The accuracy of binding free energy calculations based on molecular dynamics simulations, Journal of Chemical Information and Modeling, 2011, 51, 69-82. (ESI高引论文,SCI引用659次,近10MM/GB(PB)SA领域引用数最高的论文)

31.Jing Zhang#, Tingjun Hou# (Co-first authors), Wei Wang, Jun S. Liu, A Bayesian method for detecting combinatorial mutation patterns responsible for HIV drug resistance, Proceedings of the National Academy of Sciences, 2010, 107, 1321-1326. (Reported by Science Daily, UCSD News Center, The Harvard Crimson, etc.)

32.Tingjun Hou, Zheng Xu, Wei Zhang, William A. McLaughlin, David A. Case, Yang Xu, Wei Wang, Characterization of domain-peptide interaction interface: a generic structure-based model to decipher the binding specificity of SH3 domains, Molecular & Cellular Proteomics, 2009, 8, 639-649. (扩展ESI高引论文,SCI引用93)

33.Tingjun Hou, Wei Zhang, David Case, Wei Wang, Characterization of domain-peptide interaction interface: A case study on the amphiphysis-1 SH3 domain, Journal of Molecular Biology, 2008, 376, 1201-1214. (扩展ESI高引论文,SCI引用154)

34.Tingjun Hou*, Yon Yu, Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors: mechanism for binding and drug resistance, Journal of Medicinal Chemistry, 2007, 50, 1177-1188. (扩展ESI高引论文,SCI引用174)

35.Tingjun Hou*, Junmei Wang, Wei Zhang, Xiaojie Xu, ADME evaluation in drug discovery. 7. Prediction of oral absorption by correlation and classification. Journal of Chemical Information and Modeling, 2007, 47, 208-218. (扩展ESI高引论文,SCI引用114)

36.Tingjun Hou*, Junmei Wang, Wei Zhang, Xiaojie Xu, ADME evaluation in drug discovery. 6. If the oral bioavailability in human can be effectively predicted by simple molecular properties-based rules? Journal of Chemical Information and Modeling, 2007, 47, 460-463. (扩展ESI高引论文,SCI引用99)

37.Tingjun Hou, Junmei Wang, Wei Zhang, Wei Wang, Xiaojie Xu, Recent advances in computational prediction of drug absorption and permeability in drug discovery, Current Medicinal Chemistry, 2006, 13, 2653-2667. (SCI引用112)

38.Tingjun Hou, Xiaojie Xu, Recent development and application of virtual screening in drug discovery: an overview, Current Pharmaceutical Design, 2004, 10, 1011-1033. (SCI引用131)

39.Tingjun Hou, Ke Xia, Wei Zhang, Xiaojie Xu, ADME evaluation in drug discovery. 4. prediction of aqueous solubility based on atom contribution approach, Journal of Chemical Information and Computer Sciences, 2004, 44, 266-275. (扩展ESI高引论文,SCI引用137次,期刊年度点击量第10名,The model reported in this paper was also used in the MOE molecular simulation package)

40.Tingjun Hou, Wei Zhang, Ke Xia, Xiaojie Xu, ADME evaluation in drug discovery. 5. correlation of caco-2 permeation with simple molecular properties, Journal of Chemical Information and Computer Sciences, 2004, 44, 1585-1600. (扩展ESI高引论文,SCI引用106次,期刊年度点击量第11)

 

(3). 课题

1.国家自然科学基金面上项目,新型ROCK抑制剂的设计和优化以及对脑出血治疗效果的研究,2018~2021,负责.

2.国家重点研发计划,蛋白-蛋白相互作用及其网络的理论计算新方法与应用,2016~2021,骨干。

3.国家重点研发计划,生物医药服务社区建设,2016~2021,骨干。

4.国家自然科学基金面上项目,基于蛋白结构的成药性预测新方法研究,2016~2019,负责。

5.973重大研究计划,纳米界面生物分子作用机制的基础研究及其在前列腺癌早期检测中的应用,2012~2016,骨干。

6.高等学校博士学科点专项科研基金,药物分子代谢和毒性的预测研究,2013~2015,负责。

7.江苏省高校青蓝工程科技创新团队,肿瘤纳米技术,2012~2014,负责。

8.国家自然科学基金面上项目,蛋白质结构域介导的蛋白-蛋白相互作用网络的研究,2012~2015,负责。

9.国家自然科学基金面上项目,基于hERG钾离子通道的药物分子心脏毒性的预测, 2009~2012,负责。

 

(4). 著作

1.徐筱杰, 侯廷军, 乔学斌, 章威, 计算机辅助药物分子设计, 化学化工出版社, 2004 (负责超过2/3内容的撰写工作)

2.罗旭, 化学统计学, 科学出版社, 2002 , 编委(第16章)

3.JunmeiWang, Tingjun Hou, Chapter 5 Recent Advances on in silico ADME Modeling, Annual Reports in Computational Chemistry, Elsevier, Volume 5, 2009, 101-127.

4.Tingjun Hou, Xu Xiaojie, Recent development and application of virtual screening in drug discovery: An Overview. in Frontier in Medicinal Chemistry, Bentham Science Publishers, Vol 3, 2006, 675-703.

5.MolecularConceptor courseware, Synergix Ltd. 2008. (Contributing the chapter: introduction to chemoinformatics).

 

(5). 授权专利和软件著作权

1.侯廷军等,PharmacoKinetic KnowledgeBase软件著作权,2011SR076293

2.侯廷军等,分子键型自动生成软件Fixbond软件著作权,2012SR110379

3.侯廷军等,基于分子表面的构象熵计算软件SASCEC软件著作权,2012SR110382

4.侯廷军等,两点式自由能计算软件CaFE软件著作权,2016SR283150

5.侯廷军等,蛋白溶剂化能计算软件SolvationSAS软件著作权,2016SR283147

6.侯廷军等,面向CADD程序开发的基础库软件MORT软件著作权,2016SR283105

7.侯廷军等,分子模拟初始模型构建软件EMDY软件著作权,2017SR082307

8.侯廷军等,基于加权能量项的蛋白-蛋白打分软件NSFBWET软件著作权,2017SR088785

9.侯廷军,余慧东,沈明云,潘培辰,李有勇,周顺晔,3-[4-(磺酰)苯]脲类化合物及其在制备抗肿瘤药物中的应用,专利号:ZL201110263951.4,授权公告号:102327275B,授权公告日:2013.03.20

10.余慧东,侯廷军,沈明云,潘培辰,李有勇,周顺晔,一种小分子化合物在制备抗肺癌药物中的应用,专利号:ZL201110263589.0,授权公告号:102389430,授权公告日:2013.08.28

11.侯廷军,余慧东,沈明云,潘培辰,一种化合物在制备治疗白血病药物中的应用,专利号:ZL201210154752.4,授权公告号:102697782,授权公告日:2013.09.18

12.余慧东侯廷军沈明云潘培辰李铭源黎晌,4,7-二氢四唑[1,5-α]嘧啶类化合物及其衍生物在制备预防或治疗脑出血药物中的应用,专利号:201210123287.8,授权公开号:102432612,授权公告日:2014.09.17

13.侯廷军,余慧东,沈明云,潘培辰,李有勇,周顺烨,4,7-二氢四唑[1,5-a]嘧啶衍生物及其在制备抗肿瘤药物中的应用,专利号:ZL201110263953.3,授权公告号:102432612B,授权公告日:2015.07.08

14.侯廷军,沈明云,余慧东,潘培辰,李有勇,周顺晔,4-(2-甲基-1-哌啶基)-3-硝基苯甲酰胺在制备抗癌药物中的应用,专利号:ZL201410080657.3,授权公告号:103860556B,授权公告日:2015.06.17

15.崔孙良张岩侯廷军反式邻羟基二苯乙烯衍生物及其制备方法和应用,专利号:201410432114.3,授权公告号:104193596B,授权公告日:2016.04.27

16.毛新良侯廷军朱景宇乔春华,一种化合物及其制备与用途,专利号:201410191824.1,授权公告号:103951640B,授权公告日:2016.03.02

17.侯廷军余慧东沈明云潘培辰,一种化合物在制备治疗乳腺癌药物中的应用,专利号:201310248134.0,授权公告号:103316002B,授权公告日:2015.04.15

 

四.社会兼职

专业委员会:中国化学会计算(机)化学专业委员会副主任委员

学术期刊编委或顾问编委:Journal of Cheminformatics, Journal of Chemical Information and Modeling, International Journal of Molecular Sciences (Molecular Informatics Section), Current Pharmaceutical Design, Frontiers in Pharmacology (associate editor of Experimental Pharmacology and Drug DiscoverySection), Chemical Biology & Drug Design, Mini-Reviews in Medicinal Chemistry, Theoretical Biology & Medical Modelling, Current Computer-aided Drug Design, Medicinal Chemistry, Computational and Mathematical Methods in Medicine, Genomics, Proteomics & Bioinformatics (2015~2017), Journal of Pharmaceutics, Journal of Molecular Graphics & Modeling

特刊客座编辑:Advanced Drug Delivery Reviews、Current Drug Targets、Evidence-Based Complementary and Alternative Medicine、Combinatorial Chemistry & High Throughput Screening 客座编辑

 

五.重要奖项和荣誉

1.2018年,科技部中青年科技创新领军人才

2.2017年,英国皇家化学会“Top 1%”高被引中国作者

3.2017年,首届青年计算化学家奖,中国化学会计算(机)化学专业委员会

4.2015年,浙江省药学会医药科技一等奖(个人奖)

5.2014年,药明康德生命化学研究奖(学者奖)

6.2014年,教育部高校科学研究优秀成果奖(二等,排名第2)

7.2012年,第四届寻找青年科学之星(铜奖),中科院和中国科学报社

8.2012年,江苏省“青蓝工程”培养对象

9.2011年,江苏省“333工程”第三层次

10.2008年,教育部高校科学研究优秀成果奖(二等,排名第2)

 

 

课题组网站1http://cadd.zju.edu.cn

课题组网站2https://person.zju.edu.cn/tingjunhou