侯廷軍
侯廷軍
侯廷軍，蘇州大學功能納米與軟物質(材料)實驗室教授，博士生導師。
侯廷軍：湖南常德人。1997年北京大學化學與分子工程學院獲理學學士學位，保送本校化學與分子工程學院碩博連讀，2002年獲得博士學位。攻讀博士學位期間，在徐筱傑教授的指導下從事化學信息學和計算機輔助藥物設計方面的研究，論文題目《計算機輔助藥物分子設計方法研究》。2002年至2004在北京大學化學與分子工程學院從事兩年博士后研究；之後在加州大學聖迭戈分校化學與生物學系從事生物信息學和計算生物學研究。2009.2加入蘇州大學功能納米與軟物質(材料)實驗室，被聘為教授，博士生導師。
1. 藥物設計方法研究：發展計算蛋白質和小分子結合能的半經驗預測方法，發展快速熵效應計算方法。在發展結合能的半經驗預測方法的同時發展蛋白質和小分子的分子對接方法，並開發具有自主知識產權且計算準確的分子對接程序。基於人工智慧以及統計建模等領域的最新技術，進行基於分子結構的ADMET預測方法的研究，繼續改進和發展幾種重要但難度較大ADMET性質的預測模型。
2.計算生物學和生物信息學研究：發展基於分子動力學模擬、自由能計算、自由能分解以及統計分析的蛋白質/多肽以及蛋白質/蛋白質相互作用預測方法研究。研究的重點是預測通過蛋白質結構域（SH3, SH2,WW以及PDZ）介導的蛋白質/蛋白質相互作用網路。
3. 藥物設計中重要問題的研究：研究藥物設計和開發中的重要問題，尤其是藥物的抗藥性問題。採用分子動力學、自由能計算等理論方法研究與艾滋病、流感以及丙型肝炎相關靶點中由單點或多點突變所導致的抗藥性的機制。發展抗藥性的定量預測模型，基於理論預測和化學生物學實驗，設計具有較好抗藥性特性的先導化合物。
4. 基於重要靶點的藥物設計研究：結合計算機輔助藥物分子設計方法以及化學生物學實驗，開展與癌症和丙型肝炎相關的重要靶點的藥物設計研究，力爭發現具有較好活性的先導化合物。
5. 基於傳統中藥資源的藥物設計研究：發展包含傳統中藥方劑、中草藥信息以及化合物成分在內的中藥資源專家系統。採用計算機輔助藥物分子設計方法，從中藥資源專家系統中確定能抑制重要靶點的活性分子。結合化學生物實驗（主要是中草藥分離提取以及生物活性測試），從中草藥中發現治療重要疾病的先導化合物。
共發表SCI收錄雜誌論文100餘篇，合作出版論著《計算機輔助藥物分子設計》、《化學統計學》、《Frontier in Medicinal Chemistry》和《Annual Reports in Computational Chemistry》4部，參與世界著名計算機輔助藥物分子設計多媒體教材《Molecular Conceptor courseware》編寫工作；以主要撰寫人編寫的《計算機輔助藥物分子設計》一書已成為國內相關專業研究生最重要的教材和專業參考書之一，具有廣泛的影響。發表論文和著作被他人引用800餘次，H-指數為19。從2004至今受邀為國際雜誌（Current Medicinal Chemistry, Current Pharmaceutical Design, Expert Opinion on Drug Metabolism and Toxicology, Combinatorial Chemistry & High Throughput Screening, Current Computer-Aided Drug Design）撰寫綜述性論文8篇。擔任國際雜誌Combinatorial Chemistry & High Throughput Screening客座編委和多個國內外重要雜誌的審稿人，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, 中國科學、化學學報以及物化學報等等。
近年主要在計算生物學、生物信息學、化學信息學和藥物分子設計等領域從事研究工作。在耐藥性預測中，申請人和其合作者發展了一種基於貝葉斯統計模型的耐藥性分析方法；該工作首次把生物信息學分析和分子模擬進行了很好的結合併用於耐藥性的研究，研究論文以並列第一作者在PNAS發表后，引起了很大的關注，Science Daily、UCSD News Center和The Harvard Crimson等媒體進行了專訪和報道，認為這是耐藥性研究領域的重大進展。在生物信息學和計算生物學方面，發展了基於殘基/殘基能量（MIEC）分解，偏最小二乘（PLS）以及支持向量機（SVM）的能較為準確地預測蛋白質結構域和多肽之間相互作用的MIEC-PLS和MIEC-SVM模型；該方法首次把自由能計算和傳統生物信息學方法進行了較好地結合，對於蛋白質結構域的專一性的研究以及揭示基於蛋白質結構域家族的蛋白質/蛋白質相互作用網路具有重要的意義。
在分子模擬方面，發展了MORT C++模板庫；基於MORT，發展了新一代的分子結構處理模塊gleap，MORT和gleap被著名的分子模擬軟體包AMBER10所採用。在化學信息學和藥物設計方面，採用傳統統計方法以及人工智慧方法發展了一系列基於分子結構的葯代動力學性質（ADME）預測模型和資料庫；水溶性預測模型被著名分子模擬軟體系統MOE採用，腦血屏障資料庫被著名ADME專家系統KnowItAll採用，生物利用度資料庫被QSAR World Challenge 2008用作為競賽的標準數據。多種預測模型和資料庫被國際大型藥物公司廣泛使用。此外，在定量構效關係、藥效團模型、計算機輔助藥物分子設計以及分子篩和高分子模擬等領域也做了大量的工作。
2008，全國高校自然科學二等獎（排名第二）。
2003，北京大學優秀博士論文
2003，博士后科學基金一等資助金（全國化學類唯一獲得者）
2001，北京大學創新獎
2000，北京大學研究生學術十傑
1999，北京大學光華獎學金
1. Tingjun Hou*, Junmei Wang, Youyong Li*, Recentprogressof 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 drugdiscovery, 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 andcontinuummodels, 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.
1. Jing Zhang†, Tingjun Hou†(並列第一作者), 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等媒體進行了專訪和報導)
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.
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.
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.《化學統計學》，主編：羅緒，科學出版社，2002年，(編者之一，16章)
4.《計算機輔助藥物設計設計：原理，方法和應用》，徐筱傑，侯廷軍，喬學斌和章威編著，化學出版社，2004年。
5. Molecular Conceptor courseware, Synergix Ltd. 2008. (Contributing the chapter: introduction to chemoinformatics)
