侯廷军

浙江大学药学院教授

侯廷军，湖南常德人。1997年北京大学化学与分子工程学院获理学学士学位，保送本校化学与分子工程学院硕博连读，2002年获得博士学位。攻读博士学位期间，在徐筱杰教授的指导下从事化学信息学和计算机辅助药物设计方面的研究，论文题目《计算机辅助药物分子设计方法研究》。2002年至2004在北京大学化学与分子工程学院从事两年博士后研究；之后在加州大学圣迭戈分校化学与生物学系从事生物信息学和计算生物学研究。2009.2至2012年加入苏州大学功能纳米与软物质（材料）实验室，被聘为教授，博士生导师。2013年3月起：浙江大学药学院，教授、博士生导师。

研究领域

1. 药物设计方法研究：发展计算蛋白质和小分子结合能的半经验预测方法，发展快速熵效应计算方法。在发展结合能的半经验预测方法的同时发展蛋白质和小分子的分子对接方法，并开发具有自主知识产权且计算准确的分子对接程序。基于人工智能以及统计建模等领域的最新技术，进行基于分子结构的ADMET预测方法的研究，继续改进和发展几种重要但难度较大ADMET性质的预测模型。

2. 计算生物学和生物信息学研究：发展基于分子动力学模拟、自由能计算、自由能分解以及统计分析的蛋白质/多肽以及蛋白质/蛋白质相互作用预测方法研究。研究的重点是预测通过蛋白质结构域（SH3, SH2,WW以及PDZ）介导的蛋白质/蛋白质相互作用网络。

3. 药物设计中重要问题的研究：研究药物设计和开发中的重要问题，尤其是药物的抗药性问题。采用分子动力学、自由能计算等理论方法研究与艾滋病、流感以及丙型肝炎相关靶点中由单点或多点突变所导致的抗药性的机制。发展抗药性的定量预测模型，基于理论预测和化学生物学实验，设计具有较好抗药性特性的先导化合物。

4. 基于重要靶点的药物设计研究：结合计算机辅助药物分子设计方法以及化学生物学实验，开展与癌症和丙型肝炎相关的重要靶点的药物设计研究，力争发现具有较好活性的先导化合物。

5. 基于传统中药资源的药物设计研究：发展包含传统中药方剂、中草药信息以及化合物成分在内的中药资源专家系统。采用计算机辅助药物分子设计方法，从中药资源专家系统中确定能抑制重要靶点的活性分子。结合化学生物实验（主要是中草药分离提取以及生物活性测试），从中草药中发现治疗重要疾病的先导化合物。

主要成果和技术贡献：

共发表SCI收录杂志论文100余篇，合作出版论著《计算机辅助药物分子设计》、《化学统计学》、《Frontier in Medicinal Chemistry》和《Annual Reports in Computational Chemistry》4部，参与世界著名计算机辅助药物分子设计多媒体教材《Molecular Conceptor courseware》编写工作；以主要撰写人编写的《计算机辅助药物分子设计》一书已成为国内相关专业研究生最重要的教材和专业参考书之一，具有广泛的影响。发表论文和著作被他人引用800余次，H-指数为19。从2004开始受邀为国际杂志（Current Medicinal Chemistry, Current Pharmaceutical Design, Expert Opinion on Drug Metabolism and Toxicology, Combinatorial Chemistry & High Throughput Screening, Current Computer-Aided Drug Design）撰写综述性论文8篇。担任国际杂志Combinatorial Chemistry & High Throughput Screening客座编委和多个国内外重要杂志的审稿人，包括Journal of Medicinal Chemistry, Journal of Physical Chemistry B, Molecular Pharmaceutics, Expert review of clinical pharmacology, Expert Opinion on Drug Metabolism & Toxicology, ChemMedChem, Proteins, Bioorganic & Medicinal Chemistry letters, Journal of Pharmacy and Pharmacology, Biomarker Insights, Medicinal Chemistry, 中国科学、化学学报以及物化学报等等。

近年主要在计算生物学、生物信息学、化学信息学和药物分子设计等领域从事研究工作。在耐药性预测中，申请人和其合作者发展了一种基于贝叶斯统计模型的耐药性分析方法；该工作首次把生物信息学分析和分子模拟进行了很好的结合并用于耐药性的研究，研究论文以并列第一作者在PNAS发表后，引起了很大的关注，Science Daily、UCSD News Center和The Harvard Crimson等媒体进行了专访和报道，认为这是耐药性研究领域的重大进展。在生物信息学和计算生物学方面，发展了基于残基/残基能量（MIEC）分解，偏最小二乘（PLS）以及支持向量机（SVM）的能较为准确地预测蛋白质结构域和多肽之间相互作用的MIEC-PLS和MIEC-SVM模型；该方法首次把自由能计算和传统生物信息学方法进行了较好地结合，对于蛋白质结构域的专一性的研究以及揭示基于蛋白质结构域家族的蛋白质/蛋白质相互作用网络具有重要的意义。

在分子模拟方面，发展了MORT C++模板库；基于MORT，发展了新一代的分子结构处理模块gleap，MORT和gleap被著名的分子模拟软件包AMBER10所采用。在化学信息学和药物设计方面，采用传统统计方法以及人工智能方法发展了一系列基于分子结构的药代动力学性质（ADME）预测模型和数据库；水溶性预测模型被著名分子模拟软件系统MOE采用，脑血屏障数据库被著名ADME专家系统KnowItAll采用，生物利用度数据库被QSAR World Challenge 2008用作为竞赛的标准数据。多种预测模型和数据库被国际大型药物公司广泛使用。此外，在定量构效关系、药效团模型、计算机辅助药物分子设计以及分子筛和高分子模拟等领域也做了大量的工作。

奖励和荣誉

2008，全国高校自然科学二等奖（排名第二）。

2003，北京大学优秀博士论文

2003，博士后科学基金一等资助金（全国化学类唯一获得者）

2001，北京大学创新奖

2000，北京大学研究生学术十杰

2002，中国大学生建昊奖学金

1999，北京大学光华奖学金

出版图书

特约综述

(*为通讯作者)

1. Tingjun Hou*, Junmei Wang, Youyong Li*, Recent progress of in silico predictions of oral bioavailability, Combinatorial Chemistry & High Throughput Screening, 2010, (in preparation)

2. Junmei Wang, Tingjun Hou, Advances of computational predictions of solubility, Combinatorial Chemistry & High Throughput Screening, 2010, (in preparation)

3. Youyong Li, Tingjun Hou*, William A. Goddard III*, Molecular modeling of structure-function of G Protein-Coupled Receptors with applications for drug design, Current Medicinal Chemistry, 2010, 17, 1167-1180.

4. Tingjun Hou*, Yongyong Li, Wei Zhang, Junmei Wang, In silico predictions of intestinal absorption and bioavailability, Combinatorial Chemistry & High Throughput Screening, 2009, 12, 497-506.

5. Tingjun Hou*, Junmei Wang, Structure–ADME relationship: still a long way to go? Expert Opinion on Drug Metabolism and Toxicology, 2009, 4, 759-771.

6. 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.

7. Junmei Wang, Tingjun Hou, Xiaojie Xu, Recent advances in free energy calculations with a combination of molecular mechanics and continuum models, Current Computer-Aided Drug Design, 2006, 2, 287-306.

8. Tingjun Hou, Xiaojie Xu, Recent development and application of virtual screening in drug discovery: an overview, Current Pharmaceutical Design, 2004, 10, 1011-1033.

代表性论文

(*为通讯作者):

1. Huiyong Sun, Tingjun Hou*, Hongyu Zhang*, Finding Chemical Drugs for Genetic Diseases, Drug Discovery Today, 2015, in press. (feature article)

2. Lei Xu, Yu Zhang, Longtai Zheng, Chunhua Qiao, Youyong Li, Dan Li, Xuechu Zhen*, Tingjun Hou*, Discoveryof novel inhibitors targeting macrophage migration inhibitory factor via structure-based virtual screeningand bioassays, Journal of Medicinal Chemistry, 2014, 57, 3737-3745.

3. 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.

4. Cheong Meng Chong, Mingyun Shen, Zhongyan Zhou, Peichen Pan, Puiman Hoi, Shang Li, Liang Wang, Nana Ai, Lunqing Zhang, Cheuk-Wing Li, Huidong Yu, Tingjun Hou*, Simon Mingyuen Lee*, Discovery of a benzofuran derivative (MBPTA) as a novel ROCK inhibitor in protecting against MPP+-induced oxidative stress and cell death in SH-SY5Y cells, Free Radical Biology & Medicine, 2014, 74, 283-293.

5. 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.

6. 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.

7. Qian Zhang, Wei Zhang, Youyong Li, Junmei Wang, Jian Zhang, Tingjun Hou*, MORT: a powerful fundational library for computational biology and CADD, Journal of Cheminformatics, 2014, 6, 36.

8. Juan Tang, Jingyu Zhu, Yu Yang, Zubing Zhang, Guodong Chen, Jie Li, Chunhua Qiao, Tingjun Hou*, Xinliang Mao*, A virtual screen identified C96 as a novel inhibitor of phosphatidylinositol 3-kinase that displays potent preclinical activity in multiple myeloma in vitro and in vivo, Oncotarget, 2014, 5, 3836-3848.

9. 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.

10. Yan Guan, Huiyong Sun, Youyong Li, Peichen Pan, Dan Li, Tingjun Hou*, The competitive binding between inhibitors and substrates of HCV NS3/4A protease: a general mechanism of drug resistance, Antiviral Research, 2014, 103, 60-70.

11. Lei Xu, Youyong Li, Huiyong Sun, Xuechu Zhen, Chunhua Qiao, Sheng Tian, Tingjun Hou*, Current developments of macrophage migration inhibitory factor (MIF) inhibitors, Drug Discovery Today, 2013, 18, 592-600.

12. Sichao Wang, Youyong Li, Lei Chen, Tingjun Hou*, Advances on predicting hERG blockage in silico, Current Topics in Medicinal Chemistry, 2013, 13, 1317-1326.

13. Peichen Pan, Mingyun Shen, Huidong Yu, Youyong Li, Dan Li, Tingjun Hou*, Advances in the development of Rho-associated protein kinase (ROCK) inhibitors,Drug Discovery Today, 2013, 18, 1323–1333.

14. Sheng Tian, Huiyong Sun, Youyong Li, Dan Li, Tingjun Hou*, Development and evaluation of an integrated virtual screening strategy by combining molecular docking and pharmacophore searching based on multiple protein structures, Journal of Chemical Information and Modeling, 2013, 53, 2743-2756.(当月点击第6名)

15. Huiyong Sun, Youyong Li*, Dan Li, Tingjun Hou*, Insight into Crizotinib Resistance Mechanisms Caused by Three Mutations in ALK Tyrosine Kinase using Free Energy Calculation Approaches,Journal of Chemical Information and Modeling, 2013, 53, 2376–2389.(当月点击第10名)

16. Qian Zhang, Junmei Wang, Ginés D. Guerrero, José M. Cecilia, José M. García, Youyong Li, Horacio Pérez-Sánchez*, Tingjun Hou*, Accelerated Conformational Entropy Calculations Using Graphic Processing Units, Journal of Chemical Information and Modeling, 2013, 53, 2057–2064.

17. Sheng Tian, Youyong Li, Dan Li, Xiaojie Xu, Junmei Wang, Qian Zhang, Tingjun Hou*, Modeling compound-target interaction network ofTraditional Chinese Medicines for type II diabetes mellitus: insight for polypharmacology and drug design, Journal of Chemical Information and Modeling, 2013, 53, 1787–1803.(当月点击第17名)

18. 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.

19. Shunye Zhou, Youyong Li, Tingjun Hou*, Feasibility of using molecular docking-based virtual screening for searching dual target kinase inhibitors,Journal of Chemical Information and Modeling, 2013, 53, 982-996.(当月点击第14名)

20. Mingyun Shen, Huidong Yu, Youyong Li, Pixu Li, Peichen Pan, Shunye Zhou, Liling Zhang, Shang Li, Simon Ming-Yuen Lee*, Tingjun Hou*, Discovery of Rho-kinase inhibitors by docking-based virtual screening,Molecular Biosystems, 2013, 9, 1511-1521.(编辑推荐热点论文；当月点击第12名)

21. Sheng Tian, Youyong Li, Junmei Wang, Xiaojie Xu, Lei Xu, Xiaohong Wang, Lei Chen, Tingjun Hou*, Drug-likeness Analysis of Traditional Chinese Medicines: 2. Characterization of Scaffold Architectures for Drug-like compounds, Non-drug-like compounds, and Natural compounds from Traditional Chinese Medicines,Journal of Cheminformatics, 2013, 5, 5.(当月点击第3名)

22. 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.

23. Qian Zhang, Wei Zhang, Youyong Li, Junmei Wang, Liling Zhang, Tingjun Hou*, A rule-based algorithm for automatic bond type perception, Journal of Cheminformatics, 2012, 4, 26. (当月点击第11名)

24. Sheng Tian, Junmei Wang, Youyong Li, Xiaojie Xu, Tingjun Hou*, Drug-likeness analysis of Traditional Chinese Medicines: 3. prediction of drug-likeness using machine learning approaches, Molecular Pharmaceutics, 2012, 9, 2875-2886.

25. 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.(当月点击第1名)

26. Yinxiang Wei, YuanFang Ma, Qing Zhao, Zhiguang Ren, Yan Li, Tingjun Hou*, Hui Peng*, New Use for an old drug: inhibiting ABCG2 with sorafenib, Molecular Cancer Therapeutics, 2012, 11, 1693-1702.

27. 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.(期刊J Proteome Res近10年42篇ISI Essential Science Indicators Highly Cited Papers之一)

28. Sheng Tian, Youyong Li, Junmei Wang, Jian Zhang*, Tingjun Hou*, ADME Evaluation in Drug Discovery. 9. Prediction of Oral Bioavailability in Human based on Molecular Properties and Structural Fingerprints, Molecular Pharmaceutics, 2011, 2011, 8, 841-851. (当月点击第9名)

29. 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.(期刊J Chem Inf Model近10年28篇ISI Essential Science Indicators Highly Cited Papers之一；JCIM上论文年度点击第1名)

30.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. (期刊J Comput Chem近10年57篇ISI Essential Science Indicators Highly Cited Papers之一；2011年JCC上发表论文被引用第6名)

31. Jing Zhang†, Tingjun Hou†(并列第一作者), 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.

(Science Daily, UCSD News Center, The Harvard Crimson等媒体进行了专访和报导)

32. Wei Cui, Zhuo, Wei, Quan Chen, Yuanhua Chen, Lingling Geng, Jiang Zhang, Jianhua Chen*, Tingjun Hou*, Mingjuan Ji*, Structure-based design of peptides with cytotoxicity on tumor cells, Journal of Chemical Information and Modeling, 2010, 50, 380-387. (封面文章)

著作章节：

1. Junmei Wang, Tingjun Hou, Recent Advances on in silico ADME Modeling, Annual Reports in Computational Chemistry, Elsevier, Volume 5, 2009, 101-107.

2. 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.

3.《化学统计学》，主编：罗绪，科学出版社，2002年，(编者之一，16章)

4.《计算机辅助药物设计设计：原理，方法和应用》，徐筱杰，侯廷军，乔学斌和章威编著，化学出版社，2004年。

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

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