基本介紹
- 中文名：侯廷軍
- 國籍：中國
- 民族：漢
- 出生地：湖南常德
- 畢業院校：北京大學化學與分子工程學院
研究領域：,獎勵和榮譽,特約綜述,代表性論文,
研究領域：
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，並開發具有自主智慧財產權且計算準確的分子對接程式。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愛滋病、流感以及C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C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。
主要成果和技術貢獻：
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發表後，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導，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組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藥代動力學性質（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。
獎勵和榮譽
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，博士後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
2002，中國大學生建昊獎學金
1999，北京大學光華獎學金
特約綜述
(*為通訊作者)
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.
代表性論文
(*為通訊作者):
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.(當月點擊第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.(當月點擊第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.(當月點擊第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.(當月點擊第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.(編輯推薦熱點論文；當月點擊第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.(當月點擊第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. (當月點擊第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.(當月點擊第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. (當月點擊第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上論文年度點擊第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上發表論文被引用第6名)
31. 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)
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)
著作章節：
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，方法和套用》，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).
侯廷軍教授