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description
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研究简介
长期针对计算机辅助药物分子设计研究中存在的技术难点和问题，聚焦基于靶点结构的虚拟筛选方法和成药性理论预测展开了系统和深入的方法学研究，并把发展的方法用于多个重要靶点的药物分子设计，发现多类全新结构的抗肿瘤和抗炎症先导化合物。发展的多种预测模型和程序被国际大型分子模拟软件系统（MOE和Amber）、知名药企和国内外同行（Pfizer、Merck、Abbott、Vertex等）广泛采用。累计发表SCI论文330余篇，27篇论文入选ESI和扩展ESI高被引论文；SCI引用13000余次，Google Scholar引用15000余次，H因子为61；获授权专利和软件著作权28项。在CADD和化学信息学权威期刊J Chem Inf Model上发表研究论文45篇，文章数总排名列第8位，华人第1位。参与编写著作5部，以主要撰写人编写的《计算机辅助药物分子设计》一书已成为国内本领域研究生重要的教材和专业参考书之一，具有广泛的影响。更多信息请参见课题组网站http:\/\/cadd.zju.edu.cn。
ResearchGate:https:\/\/www.researchgate.net\/profile\/Tingjun_Hou
学习工作经历
1992年至1997年：北京大学化学与分子工程学院，本科（导师：徐筱杰教授）
1997年至2002年：北京大学化学与分子工程学院，硕博连读（导师：徐筱杰教授）
2002年至2004年：北京大学化学与分子工程学院，博士后（合作导师：徐筱杰教授）
2004年至2008年：美国加州大学圣地亚哥分校化学与生物学系，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，****、博士生导师
2013年3月至今：浙江大学药学院，求是****、博士生导师
重要学术任职
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兼秘书长，中国药理学会分析药理学委员会常务委员
学术期刊编委：Journal of Cheminformatics, Journal of Chemical Information and Modeling, Molecular Pharmaceutics, International Journal of Molecular Sciences (Molecular Informatics Section), Frontiers in Pharmacology (associate editor of Experimental Pharmacology and Drug Discovery Section),Current Pharmaceutical Design, 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, Heliyon
特刊客座编辑：Advanced Drug Delivery Reviews, Current Drug Targets, Evidence-Based Complementary and Alternative Medicine, Combinatorial Chemistry & High Throughput Screening
代表性论文
(1). Chao Shen, Ye Hu, Zhe Wang, Xujun Zhang, Haiyang Zhong, Gaoang Wang, Xiaojun Yao, Lei Xu, Dongsheng Cao*, Tingjun Hou*, Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions, Briefings in Bioinformatics, 2020, in press.
(2). Ziyi Yang, Junhong He, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, The Application of Negative Design to Design More Desirable Virtual Screening Library, Journal of Medicinal Chemistry, 2020, in press.
(3). Jie Dong, Minfeng Zhu, Yonghuan Yun, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, BioMedR: An R\/CRAN Package for Integrated Data Analysis Pipeline in Biomedical Study, Briefings in Bioinformatics, 2020, in press.
(4). Chao Shen, Junjie Ding, Zhe Wang, Dongsheng Cao, Xiaoqin Ding, Tingjun Hou*, From machine learning to deep learning: advances in scoring functions for computational docking,WIREs Computational Molecular Science, 2020, 10, e1429.
(5). Chao Shen, Zhe Wang, Xiaojun Yao, Youyong Li, Tailong Lei, Ercheng Wang, Lei Xu, Feng Zhu, Dan Li, Tingjun Hou*,Comprehensive assessment of nine docking programs on Type II Kinase Inhibitors: prediction accuracy of sampling power, scoring power and screening power,Briefings in Bioinformatics,2020, 21, 282-297.
(6). Xiaotian Kong, Peichen Pan, Huiyong Sun, Hongguang Xia, Xuwen Wang, Youyong Li, Tingjun Hou*, Drug discovery targeting anaplastic lymphoma kinase (ALK), Journal of Medicinal Chemistry, 2019, 62, 10927-10954.(期刊当月高点击论文)
(7). Ercheng Wang, Huiyong Sun, Junmei Wang, Zhe Wang, Hui Liu, John Z.H. Zhang*, Tingjun Hou*, End-Point binding free energy calculation with MM\/PBSA and MM\/GBSA: strategies and applications in drug design, Chemical Reviews, 2019, 119, 9478-9508.(封面论文，Faculty of 1000推荐论文，SCI引用87次)
(8) Zhenxing Wu, Tailong Lei, Chao Shen, Zhe Wang, Dongsheng Cao, Tingjun Hou*, ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches, Journal of Chemical Information and Modeling, 2019, 59, 4587-4601.
(9). Gaoqi Weng, Ercheng Wang, Zhe Wang, Hui Liu, Feng Zhu, Dan Li, Tingjun Hou*, HawkDock: a web server to predict and analyze the protein-protein complex based on computational docking and MM\/GBSA, Nucleic Acids Research, 2019, 47, W322-W330.
(10). Dan Li, Wenfang Zhou, Jinping Pang, Qin Tang, Bingling Zhong, Chao Shen, Li Xiao, Tingjun Hou*, A magic drug target: androgen receptor, Medicinal Research Reviews, 2019, 39, 1485-1514.(封面论文)
(11). Zhe Wang, Xuwen Wang, Youyong Li, Tailong Lei, Ercheng Wang, Dan Li, Yu Kang, Feng Zhu, Tingjun Hou*, farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM\/PB(GB)SA methods,Bioinformatics,2019, 35, 1777–1779.
(12). Haiyi Chen, Weitao Fu, Zhe Wang, Xuwen Wang, Tailong Lei, Feng Zhu, Dan Li, Shan Chang, Lei Xu, Tingjun Hou*, Reliability of docking-based virtual screening for GPCR ligands with homology modeled structures: a case study of angiotensin II type I receptor,ACS Chemical Neuroscience, 2019, 10, 677–689.
(13). Peichen Pan, Jiean Chen, Xijian Li, Miyang Li, Huidong Yu, Jean J Zhao, Jing Ni, Xuwen Wang, Huiyong Sun, Sheng Tian, Feng Zhu, Feng Liu, Yong Huang*, Tingjun Hou*, Structure-based Drug Design and Identification of H2O-soluble and Low Toxic Hexacyclic Camptothecin Derivatives with Improved Efficacy in both Cancer and Lethal Inflammation Models In Vivo,Journal of Medicinal Chemistry,2018, 61,8613–8624.
(14). Fu Chen, Huiyong Sun, Junmei Wang, Feng Zhu, Hui Liu, Zhe Wang, Tailong Lei, Youyong Li, Tingjun Hou*, Assessing the performance of MM\/PBSA and MM\/GBSA methods. 8. Predicting binding free energies and poses of protein-RNA complexes,RNA,2018, 24, 1183-1194.
(15).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名)
(16).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.(ESI高被引论文，SCI引用75次)
(17). 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名)
(18).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.
(19).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高被引论文)
(20).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.
(21). 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.
(22).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.
(23).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)
(24).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.(ESI高被引论文，SCI引用150次)
(25).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.
(26).Hui Liu, Tingjun Hou*, CaFE: a tool for binding affinity prediction using end-point free energy methods, Bioinformatics, 2016, 32, 2216-2218.
(27).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.
(28).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高被引论文)
(29).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. (ESI高被引论文，SCI引用213次)
(30).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，ESI高被引论文，SCI引用122次)
(31).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, e**. (SCI引用55次)
(32).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.(ESI高被引论文，SCI引用236次)
(33).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高被引论文，SCI引用302次)
(34).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)
(35).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高被引论文，SCI引用47次)
(36).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高被引论文，SCI引用55次)
(37).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高被引论文，SCI引用56次)
(38).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高被引论文，SCI引用276次)
(39).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82次)
(40).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高被引论文，SCI引用168次)
(41).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名)
(42). Lei Chen, Youyong Li, Huidong Yu, Liling Zhang, Tingjun Hou*, Computational models for predicting substrates or inhibitors of P-glycoprotein, Drug Discovery Today, 2012, 17, 343-351. (SCI引用90次)
(43).Sichao Wang, Youyong Li, Junmei Wang, Lei Chen, Liling Zhang, Huidong Yu, Tingjun Hou*, ADME evaluation in drug discovery. 12. development of binary classification models for prediction of hERG potassium channel blockage, Molecular Pharmaceutics, 2012, 9, 996-1010. (SCI引用81次)
(44).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高被引论文，SCI引用112次)
(45).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高被引论文，SCI引用421次)
(46).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高被引论文，SCI引用1112次，近10年MM\/GB(PB)SA领域引用数最高的论文)
(47).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.(Repoted by Science Daily, UCSD News Center, The Harvard Crimson. From the Harvard Crimson: "Describing the approach of the study as “putting a story together,” Kuritzkes said it may be possible to eventually design drugs with molecular structures that accommodate those mutations.")
(48).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高被引论文，SCI引用97次)
(49). Tingjun Hou, Wei Zhang, Jiang Wang, Wei Wang, Predicting drug resistance of the HIV-1 protease using molecular interaction energy components,Proteins: Structure, Function, and Bioinformatics, 2009, 74, 837-846.(SCI引用71次)
(50).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高被引论文，SCI引用180次)
(51). 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. (SCI引用100次)
(52). Tingjun Hou*, Junmei Wang, Structure-ADME relationship: still a long way to go? Expert Opinion on Drug Metabolism and Toxicology, 2008, 4, 759-771.(SCI引用88次)
(53).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高被引论文，SCI引用206次)
(54).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高被引论文，SCI引用134次)
(55).Tingjun Hou*, Junmei Wang, Wei Zhang, Xiaojie Xu, ADME evaluation in drug discovery. 6. can oral bioavailability in human be effectively predicted by simple molecular properties-based rules? Journal of Chemical Information and Modeling, 2007, 47, 460-463.(扩展ESI高被引论文，SCI引用115次)
(56).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122次)
(57).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151次)
(58). Tingjun Hou, Ken Chen, William McLaughlin, Benzhuo Lu, Wei Wang, Computational analysis and prediction of the binding motif and protein interacting partners of the Abl SH3 domain, PLoS Computational Biology, 2006, 2, 0046-0055. (SCI引用122次，Falculty 1000推荐论文)
(59).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高被引论文，SCI引用168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)
(60).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高被引论文，SCI引用130次，期刊年度点击量第11名)
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浙江大学紫金港校区药学院446
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2021-01-24 22:36:28
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研究简介
长期针对计算机辅助药物分子设计研究中存在的技术难点和问题，聚焦基于靶点结构的虚拟筛选方法和成药性理论预测展开了系统和深入的方法学研究，并把发展的方法用于多个重要靶点的药物分子设计，发现多类全新结构的抗肿瘤和抗炎症先导化合物。发展的多种预测模型和程序被国际大型分子模拟软件系统（MOE和Amber）、知名药企和国内外同行（Pfizer、Merck、Abbott、Vertex等）广泛采用。累计发表SCI论文330余篇，27篇论文入选ESI和扩展ESI高被引论文；SCI引用13000余次，Google Scholar引用15000余次，H因子为61；获授权专利和软件著作权28项。在CADD和化学信息学权威期刊J Chem Inf Model上发表研究论文45篇，文章数总排名列第8位，华人第1位。参与编写著作5部，以主要撰写人编写的《计算机辅助药物分子设计》一书已成为国内本领域研究生重要的教材和专业参考书之一，具有广泛的影响。更多信息请参见课题组网站http:\/\/cadd.zju.edu.cn。
ResearchGate:https:\/\/www.researchgate.net\/profile\/Tingjun_Hou
学习工作经历
1992年至1997年：北京大学化学与分子工程学院，本科（导师：徐筱杰教授）
1997年至2002年：北京大学化学与分子工程学院，硕博连读（导师：徐筱杰教授）
2002年至2004年：北京大学化学与分子工程学院，博士后（合作导师：徐筱杰教授）
2004年至2008年：美国加州大学圣地亚哥分校化学与生物学系，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，****、博士生导师
2013年3月至今：浙江大学药学院，求是****、博士生导师
重要学术任职
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兼秘书长，中国药理学会分析药理学委员会常务委员
学术期刊编委：Journal of Cheminformatics, Journal of Chemical Information and Modeling, Molecular Pharmaceutics, International Journal of Molecular Sciences (Molecular Informatics Section), Frontiers in Pharmacology (associate editor of Experimental Pharmacology and Drug Discovery Section),Current Pharmaceutical Design, 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, Heliyon
特刊客座编辑：Advanced Drug Delivery Reviews, Current Drug Targets, Evidence-Based Complementary and Alternative Medicine, Combinatorial Chemistry & High Throughput Screening
代表性论文
(1). Chao Shen, Ye Hu, Zhe Wang, Xujun Zhang, Haiyang Zhong, Gaoang Wang, Xiaojun Yao, Lei Xu, Dongsheng Cao*, Tingjun Hou*, Can machine learning consistently improve the scoring power of classical scoring functions? Insights into the role of machine learning in scoring functions, Briefings in Bioinformatics, 2020, in press.
(2). Ziyi Yang, Junhong He, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, The Application of Negative Design to Design More Desirable Virtual Screening Library, Journal of Medicinal Chemistry, 2020, in press.
(3). Jie Dong, Minfeng Zhu, Yonghuan Yun, Aiping Lu, Tingjun Hou*, Dongsheng Cao*, BioMedR: An R\/CRAN Package for Integrated Data Analysis Pipeline in Biomedical Study, Briefings in Bioinformatics, 2020, in press.
(4). Chao Shen, Junjie Ding, Zhe Wang, Dongsheng Cao, Xiaoqin Ding, Tingjun Hou*, From machine learning to deep learning: advances in scoring functions for computational docking,WIREs Computational Molecular Science, 2020, 10, e1429.
(5). Chao Shen, Zhe Wang, Xiaojun Yao, Youyong Li, Tailong Lei, Ercheng Wang, Lei Xu, Feng Zhu, Dan Li, Tingjun Hou*,Comprehensive assessment of nine docking programs on Type II Kinase Inhibitors: prediction accuracy of sampling power, scoring power and screening power,Briefings in Bioinformatics,2020, 21, 282-297.
(6). Xiaotian Kong, Peichen Pan, Huiyong Sun, Hongguang Xia, Xuwen Wang, Youyong Li, Tingjun Hou*, Drug discovery targeting anaplastic lymphoma kinase (ALK), Journal of Medicinal Chemistry, 2019, 62, 10927-10954.(期刊当月高点击论文)
(7). Ercheng Wang, Huiyong Sun, Junmei Wang, Zhe Wang, Hui Liu, John Z.H. Zhang*, Tingjun Hou*, End-Point binding free energy calculation with MM\/PBSA and MM\/GBSA: strategies and applications in drug design, Chemical Reviews, 2019, 119, 9478-9508.(封面论文，Faculty of 1000推荐论文，SCI引用87次)
(8) Zhenxing Wu, Tailong Lei, Chao Shen, Zhe Wang, Dongsheng Cao, Tingjun Hou*, ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches, Journal of Chemical Information and Modeling, 2019, 59, 4587-4601.
(9). Gaoqi Weng, Ercheng Wang, Zhe Wang, Hui Liu, Feng Zhu, Dan Li, Tingjun Hou*, HawkDock: a web server to predict and analyze the protein-protein complex based on computational docking and MM\/GBSA, Nucleic Acids Research, 2019, 47, W322-W330.
(10). Dan Li, Wenfang Zhou, Jinping Pang, Qin Tang, Bingling Zhong, Chao Shen, Li Xiao, Tingjun Hou*, A magic drug target: androgen receptor, Medicinal Research Reviews, 2019, 39, 1485-1514.(封面论文)
(11). Zhe Wang, Xuwen Wang, Youyong Li, Tailong Lei, Ercheng Wang, Dan Li, Yu Kang, Feng Zhu, Tingjun Hou*, farPPI: a webserver for accurate prediction of protein-ligand binding structures for small-molecule PPI inhibitors by MM\/PB(GB)SA methods,Bioinformatics,2019, 35, 1777–1779.
(12). Haiyi Chen, Weitao Fu, Zhe Wang, Xuwen Wang, Tailong Lei, Feng Zhu, Dan Li, Shan Chang, Lei Xu, Tingjun Hou*, Reliability of docking-based virtual screening for GPCR ligands with homology modeled structures: a case study of angiotensin II type I receptor,ACS Chemical Neuroscience, 2019, 10, 677–689.
(13). Peichen Pan, Jiean Chen, Xijian Li, Miyang Li, Huidong Yu, Jean J Zhao, Jing Ni, Xuwen Wang, Huiyong Sun, Sheng Tian, Feng Zhu, Feng Liu, Yong Huang*, Tingjun Hou*, Structure-based Drug Design and Identification of H2O-soluble and Low Toxic Hexacyclic Camptothecin Derivatives with Improved Efficacy in both Cancer and Lethal Inflammation Models In Vivo,Journal of Medicinal Chemistry,2018, 61,8613–8624.
(14). Fu Chen, Huiyong Sun, Junmei Wang, Feng Zhu, Hui Liu, Zhe Wang, Tailong Lei, Youyong Li, Tingjun Hou*, Assessing the performance of MM\/PBSA and MM\/GBSA methods. 8. Predicting binding free energies and poses of protein-RNA complexes,RNA,2018, 24, 1183-1194.
(15).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名)
(16).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.(ESI高被引论文，SCI引用75次)
(17). 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名)
(18).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.
(19).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高被引论文)
(20).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.
(21). 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.
(22).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.
(23).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)
(24).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.(ESI高被引论文，SCI引用150次)
(25).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.
(26).Hui Liu, Tingjun Hou*, CaFE: a tool for binding affinity prediction using end-point free energy methods, Bioinformatics, 2016, 32, 2216-2218.
(27).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.
(28).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高被引论文)
(29).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. (ESI高被引论文，SCI引用213次)
(30).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，ESI高被引论文，SCI引用122次)
(31).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, e**. (SCI引用55次)
(32).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.(ESI高被引论文，SCI引用236次)
(33).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高被引论文，SCI引用302次)
(34).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)
(35).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高被引论文，SCI引用47次)
(36).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高被引论文，SCI引用55次)
(37).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高被引论文，SCI引用56次)
(38).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高被引论文，SCI引用276次)
(39).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82次)
(40).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高被引论文，SCI引用168次)
(41).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名)
(42). Lei Chen, Youyong Li, Huidong Yu, Liling Zhang, Tingjun Hou*, Computational models for predicting substrates or inhibitors of P-glycoprotein, Drug Discovery Today, 2012, 17, 343-351. (SCI引用90次)
(43).Sichao Wang, Youyong Li, Junmei Wang, Lei Chen, Liling Zhang, Huidong Yu, Tingjun Hou*, ADME evaluation in drug discovery. 12. development of binary classification models for prediction of hERG potassium channel blockage, Molecular Pharmaceutics, 2012, 9, 996-1010. (SCI引用81次)
(44).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高被引论文，SCI引用112次)
(45).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高被引论文，SCI引用421次)
(46).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高被引论文，SCI引用1112次，近10年MM\/GB(PB)SA领域引用数最高的论文)
(47).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.(Repoted by Science Daily, UCSD News Center, The Harvard Crimson. From the Harvard Crimson: 'Describing the approach of the study as “putting a story together,” Kuritzkes said it may be possible to eventually design drugs with molecular structures that accommodate those mutations.')
(48).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高被引论文，SCI引用97次)
(49). Tingjun Hou, Wei Zhang, Jiang Wang, Wei Wang, Predicting drug resistance of the HIV-1 protease using molecular interaction energy components,Proteins: Structure, Function, and Bioinformatics, 2009, 74, 837-846.(SCI引用71次)
(50).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高被引论文，SCI引用180次)
(51). 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. (SCI引用100次)
(52). Tingjun Hou*, Junmei Wang, Structure-ADME relationship: still a long way to go? Expert Opinion on Drug Metabolism and Toxicology, 2008, 4, 759-771.(SCI引用88次)
(53).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高被引论文，SCI引用206次)
(54).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高被引论文，SCI引用134次)
(55).Tingjun Hou*, Junmei Wang, Wei Zhang, Xiaojie Xu, ADME evaluation in drug discovery. 6. can oral bioavailability in human be effectively predicted by simple molecular properties-based rules? Journal of Chemical Information and Modeling, 2007, 47, 460-463.(扩展ESI高被引论文，SCI引用115次)
(56).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122次)
(57).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151次)
(58). Tingjun Hou, Ken Chen, William McLaughlin, Benzhuo Lu, Wei Wang, Computational analysis and prediction of the binding motif and protein interacting partners of the Abl SH3 domain, PLoS Computational Biology, 2006, 2, 0046-0055. (SCI引用122次，Falculty 1000推荐论文)
(59).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高被引论文，SCI引用168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)
(60).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高被引论文，SCI引用130次，期刊年度点击量第11名)
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