研究历程：

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。

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至今受邀为国际杂志（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

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. 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)

2. 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)

3. 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.

4. Tingjun Hou, Wei Zhang, Jian Wang, Wei Wang, The prediction of HIV-1 protease drug resistance by analyzing the protease/drug decomposed interaction energy components, Proteins: Structure, Function, and Bioinformatics, 2009, 74, 837-846.

5. Tingjun Hou, Wei Zhang, Case A. David, 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.

6. Tingjun Hou, William McLaughlin, Wei Wang, Evaluating the potency of HIV-1 protease drugs to combat resistance, Proteins: Structure, Function, and Bioinformatics, 2008, 71, 1163-1174.

7. Tingjun Hou*, Junmei Wang, Youyong Li, ADME evaluation in drug discovery. 8. The prediction of intestinal absorption by a support vector machine, Journal of Chemical Information and Modeling, 2007, 47, 2408-2415.

8. 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.

9. 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.

(This paper is the 6th most assessed article of JCIM in 2007)

10. 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.

(This paper is the 10th most assessed article of JCIM in 2007)

11. Tingjun Hou, Ken Chen, William McLaughlin, Benzhuo Lu, Wei Wang, Analysis and prediction of peptide binding partners of the Abl SH3 domain. PLoS Computational Biology, 2006, 2, 0046-0055.

(This paper was recommended by Faculty Biology of 1000)

12. Tingjun Hou, William McLaughlin, Benzhuo Lu, Ken Chen, Wei Wang, Prediction of Binding Affinities between the Human Amphiphysin-1 SH3 Domain and Its Peptide Ligands Using Homology Modeling, Molecular dynamics and Molecular Field Analysis. Journal of Proteome Research, 2006, 5, 32-43.

13. 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.

(This paper is the 11th most assessed article of JCICS in 2004)

14. 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.

(This paper is the 10th most assessed article of JCICS in 2004)

15. Tingjun Hou, Lili Zhu, Lirong Chen, Xiaojie Xu, Mapping the Binding Site of a Large Set of Quinazoline Type EGF-R Inhibitors Using Molecular Field Analyses and Molecular Docking Studies, Journal of Chemical Information and Computer Sciences, 2003, 43, 273-287.

16. Tingjun Hou, Xiaojie Xu, ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-additive Approach Based on Atom-weighted Solvent Accessible Surface Areas, Journal of Chemical Information and Computer Sciences, 2003, 43, 1058-1067.

17. Tingjun Hou, Xiaojie Xu, ADME Evaluation in Drug Discovery. 3. Modeling Blood-Brain Barrier Partitioning Using Simple Molecular Descriptors. Journal of Chemical Information and Computer Sciences, 2003, 43, 2137-2152.

18. Tingjun Hou, Xiaojie Xu, Predictions of binding of a diverse set of ligands to gelatinase-A by a combination of molecular dynamics and continuum solvent models, Journal of Physical Chemistry B, 2002, 106, 5527-5535.

19. Tingjun Hou, Xiaojie Xu, Empirical aqueous solvation models based on accessible surface areas with implicit electrostatics, Journal of Physical Chemistry B, 2002, 106, 11295-11304.

20. Tingjun Hou, Xiaojie Xu, Molecular docking simulations of a group of gelatinase-a inhibitors using molecular dynamics, Journal of Computer-aided Molecular Design, 2002, 16, 27-41.

21. Tingjun Hou, Xiaojie Xu, ADME Evaluation in Drug Discovery. 1. Applications of Genetic Algorithms on the Prediction of Blood-brain Partitioning of a Large Set Drugs from Structurally Derived Descriptors, Journal of Molecular Modeling, 2002, 8 337-349.

22. Tingjun Hou, Xiaojie Xu, A new molecular simulation software package – Peking University Drug Design System (PKUDDS) for structure-based drug design, Journal of Molecular Graphics and Modeling, 2001, 19, 455-465.

23. Tingjun Hou, Wei Zhang, Xiaojie Xu, Binding affinities for a series of selective inhibitors of gelatinase-A using molecular dynamics with a linear response method, Journal of Physical Chemistry B, 2001, 105, 5304-5315.

24. Tingjun Hou, Xiaojie Xu, The absorption of a series of aromatics in ITQ-1: Grand Canonical Monte Carlo simulations, Journal of Molecular Catalysis A: Chemical, 2001, 171, 103-114.

25. Tingjun Hou, Xiaojie Xu, Three-Dimensional quantitative structure activity relationship analysis of some cinnamamides, Chemometrics and Intelligent Laboratory, 2001, 56, 123-132.

26. Tingjun Hou, Zhengming Li, Jie Liu, Xiaojie Xu, Three-dimensional quantitative structure activity relationship analysis of the new potent sulfonaylureas using Comparative Molecular Similarity Indices Analysis (CoMSIA), Journal of Chemical Information and Computer Sciences, 2000, 40, 1002-1009.

27. Tingjun Hou, Lili Zhu, Xiaojie Xu, Adsorption and diffusion of benzene in ITQ-1 type zeolite: Grand Canonical Monte Carlo and molecular dynamics simulation study, Journal of Physical Chemistry B, 2000, 104, 9356-9364.

28. Tingjun Hou, Yu An, Binggen Ru, Bi Ruchang, Xiaojie Xu, Cysteine-indepent polymerization of metallothoneins in solutions and crystals, Protein Science, 2000, 9, 2302-2312.

29. Tingjun Hou, Junmei Wang, Xiaojie Xu, Automatic docking of peptides and proteins using a hybrid method combined with genetic algorithm and tabu search, Protein Engineering, 1999, 12, 639-647.

30. Tingjun Hou, Junmei Wang, Ning Liao, Xiaojie Xu, Applications of genetic algorithms on the structure-activity relationships analysis of some cinnamamides, Journal of Chemical Information and Computer Sciences, 1999, 39, 775-781.

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).