Tingjun Hou

Professor in Computational Chemistry

Email: tingjunhou@zju.edu.cn or tingjunhou@hotmail.com

Office: Room 446, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058

Phone: 0571-88208412

Education and Professional Experiences

  • 2013-now Professor, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China.
  • 2009-2013 Professor, Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou, China.
  • 2004-2009 Postdoctor and research scientist, College of Chemistry and Biochemistry, UCSD, USA.
  • 2002-2004 Postdoctor, College of Chemistry and Molecular Engineering, Peking University, Beijing, China.
  • 1997-2002 Ph.D. in Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing, China. (Supervisor: Professor Xiaojie Xu)
  • 1992-1997 B.Sc, College of Chemistry and Molecular Engineering, Peking University, Beijing, China. (Supervisor: Professor Xiaojie Xu)

Professional Services

  • Editors and advisory editors for the following journals: Journal of Cheminformatics, Journal of Chemical Information and Modeling, 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.
  • Guest editors for the following journals: Advanced Drug Delivery Reviews, Current Drug Targets, Evidence-Based Complementary and Alternative Medicine, Combinatorial Chemistry & High Throughput Screening.

Selected Publications

  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • Hui Liu, Tingjun Hou*, CaFE: a tool for binding affinity prediction using end-point free energy methods, Bioinformatics, 2016, 32, 2216-2218.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • Sheng Tian, Junmei Wang, Youyong Li, Xiaojie Xu, Tingjun Hou*, Drug-likeness analysis of Traditional Chinese Medicines: prediction of drug-likeness using machine learning approaches, Molecular Pharmaceutics, 2012, 9, 2875-2886.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.
  • 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.

Dan Li

Associate Professor

Email: lidancps@zju.edu.cn

Office: Room 426, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058

Phone: 0571-88208412

Education and Professional Experiences

  • 2013-now Associate Professor, College of Pharmaceutical Sciences, Zhejiang University.
  • 2013 Lecturer, College of Pharmaceutical Sciences, Zhejiang University.
  • 2010-2013 Alexander von Humboldt fellowship in the research group of Prof. Dr. Albrecht Bindereif, Institute of Biochemistry, Justus-Liebig-University Giessen, Germany.
  • 2009-2010 Postdoc in the research group of Prof. Dr. Roland K. Hartmann, Institute of Pharmaceutical Chemistry, Philipps-University Marburg, Germany.
  • 2005-2009 Ph. D. Institute of Pharmaceutical Chemistry, Philipps-University Marburg, Germany. (Supervisor: Prof. Dr. Roland K. Hartmann)
  • 2001-2004 M. Sc. Department of Medicinal Chemistry, China Pharmaceutical University, Nanjing, China. (Supervisor: Prof. Dr. Xiaoming Wu)
  • 1996-2000 B. Sc. Institute of Pharmacy, China Pharmaceutical University, Nanjing, China

Research Interests

  • Design and discovery of novel drugs: based on specific targets, computer aided drug design (CADD) methods such as molecular docking, dynamic simulation, and free energy computation etc. are utilized to design drug candidates. The biological activities of the candidates are assessed with relevant enzyme, cell and bacteria, and are further verified and explored at molecular level by biochemical and molecular biological means. At present, we principally focus on the design and discovery of the drugs against mycobacterium tuberculosis using BCG as model, and against prostate cancer aiming at androgen receptor.

Selected Publications

  • Zhang Q, Feng T, Xu L, Sun HY, Pan PC, Li YY, Li D*, Hou TJ*, Recent advances on protein-protein docking, Current Drug Targets, 2016, 17, 1586-1594.
  • Liu H, Li D, Li YY, Hou TJ*, Atomistic molecular dynamics simulations of ATP-binding cassette transporters, WIREs Computational Molecular Science, 2016, 6, 255-265.
  • Guan Y, Sun HY, Pan PC, Li YY, Li D*,Hou TJ*, Exploring resistance mechanisms of HCV NS3/4A protease mutations to MK5172: insight from molecular dynamics simulations and free energy calculations, Molecular Biosystems, 2015, 11, 2568-78.
  • Li D, Chen L, Li YY, Tian S, Sun HY, Hou TJ*, ADMET evaluation in drug discovery. 13. development of in silico prediction models for P-Glycoprotein substrates. Molecular Pharmaceutics, 2014, 11, 716-26.
  • Pan PC, Li L, Li YY, Li D*, Hou TJ*,Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations, Antiviral Research, 2013, 100, 356-64.
  • Preußer C, Rossbach O, Hung LH, Li D, Bindereif A*, Genome-wide RNA-binding analysis of the trypanosome U1 snRNP proteins U1C and U1-70K reveals cis/trans-spliceosomal network, Nucleic Acids Research, 2014, 42, 6603-15.
  • Li D, Gössringer M, Hartmann RK*, Archaeal-bacterial chimeric RNase P RNAs: towards understanding RNA's architecture, function and evolution, Chembiochem, 2011, 12, 1536-43.
  • Li D, Meyer MH, Willkomm DK, Keusgen M, Hartmann RK*, Analysis of bacterial RNase P RNA and protein interaction by a magnetic biosensor technique, Biochimie, 2010, 92, 772-8.
  • Li D, Willkomm DK, Hartmann RK*, Minor changes largely restore catalytic activity of archaeal RNase P RNA from Methanothermobacter thermoautotrophicus, Nucleic Acids Research, 2009, 37, 231-42.
  • Li D, Willkomm DK, Schön A, Hartmann RK*, RNase P of the Cyanophora paradoxa cyanelle: a plastid ribozyme, Biochimie, 2007, 89, 1528-38.

Postdoctoral Fellows

Ercheng Wang

Postdoctoral fellow

https://www.researchgate.net/profile/Wang_Ercheng

Email: wangec_hust@hust.edu.cn

Research Interests

  • Current research interests on (1) Enhanced sampling methodology and its applications, such as drug screening by combining enhanced sampling methods and molecular docking for important targets; (2) Simulations of co-translational protein folding using all-atom molecular dynamics.

Selected Publications

  • Wang, E., Wang, J., Chen, C., et al. Computational evidence that fast translation speed can increase the probability of cotranslational protein folding. Scientific Reports, 2015, 5, 15316.
  • Wang, E., Chen, C.,Wang, E., et al. Simulation study of the role of the ribosomal exit tunnel on protein folding. Physical Review E, 2013, 87, 022701.

Tailong Lei

Postdoctoral fellow

https://www.researchgate.net/profile/Tailong_Lei

Email: leitailong@zju.edu.cn or ltl_1988@126.com

Research Interests

  • I am working on computational toxicology and in silico ADME model development. The objective of my study is to propose novel and improved prediction models of drug toxicity and metabolism using various chemoinformatics and bioinformatics approaches. My further study is to develop computational models to interpret the mechanism of toxic actions.

Selected Publications

  • 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.
  • 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.
  • Tailong Lei, Youyong Li, Yunlong Song; Dan Li, Huiyong Sun, Tingjun Hou. ADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modeling. J. Cheminformatics, 2016, 8, 1-6.

Xueping Hu

Postdoctoral fellow

Email: huxueping86868@163.com

Research Interests

  • Structure-based drug design and discovery. The current research system mainly includes: (1) Antitubercular drug discovery based on DprE1 and TrpAB. (2) Design and discovery novel insect growth regulators on EcR. (3) Study on the allosteric mechanism of tryptophan synthase (TrpAB) and ligands by conventional molecular dynamics simulation and enhanced sampling.

Selected Publications

  • Xueping Hu, Bin Yin, Li Zhang, Xinling Yang. Identification of novel agonists and antagonists of the ecdysone receptor by virtual screening. Journal of Molecular Graphics and Modelling, 2018, 81, 77-85.
  • XuePing Hu, Song Hu, Jiazhe Wang, Yawen Dong, Li Zhang, Yanhong Dong, Steered Molecular Dynamics for Studying Ligand Unbinding of Ecdysone Receptor. Journal of Biomolecular Structure & Dynamics, 2017, DOI: 10.1080/07391102.2017.1401002.
  • XuePing Hu, Jin Xie, Song Hu, et al. Exploration of the binding affinities between ecdysone agonists and EcR/USP by docking and MM-PB/GBSA approaches. Journal of Molecular Modeling, 2017, 23, 166.

Junbo Gao

Postdoctoral fellow

https://www.researchgate.net/profile/Jun_Bo_Gao

Email: gaojb_0618459@zju.edu.cn

Research Interests

  • The drug design and discovery based on the interactions between natural products and important disease related targets.

Selected Publications

  • Junbo Gao,Shuangjing Yang, Ziru Yan, et al. Isolation, Characterization, and the Structure-Activity Relationship Analysis of Abietane Diterpenoids from Callicarpa bodinieri as Spleen Tyrosine Kinase Inhibitors. Journal of natural products, 2018, 81, 998-1006.
  • Junbo Gao, Xingjie Zhang, Ruihan Zhang,et al. In Vitro Human Dihydroorotate Dehydrogenase Inhibitory, Anti-inflammatory and Cytotoxic Activities of Alkaloids from the Seeds of Nigella glandulifera. Planta medica, 2018, 84, 1013-1021.

Zhe Wang

Postdoctoral fellow

https://www.researchgate.net/researcher/2105800430_Zhe_Wang

Email: wangzhehyd@zju.edu.cn

Research Interests

  • I’m working on benchmark evaluation of different molecular docking approaches based on large-scale databases and development of combined strategies for structure-based virtual screening. The objective of my study is to propose improved protocols to overcome the challenges in docking and virtual screening, such as the bias of protein flexibility and the inaccurate prediction of binding affinity. Another research direction is to design and discover novel small molecule inhibitors against PD1/PD-L1 by using structure-based drug design techniques.

Selected Publications

  • 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.
  • Zhe Wang, Yu Kang, Dan Li, Huiyong Sun, Xiaowu Dong, Xiaojun Yao, Lei Xu, Shan Chang, Youyong Li, Tingjun Hou*, Benchmark Study Based on 2P2IDB to Gain Insights into the Discovery of Small-Molecule PPI Inhibitors. The Journal of Physical Chemistry B, 2018, 122, 2544-2555.
  • Zhe Wang, Huiyong Sun, Xiaojun Yao, Dan Li, Lei Xu, Youyong Li, Sheng Tian and Tingjun Hou*, Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power. Physical Chemistry Chemical Physics, 2016, 18, 12964-12975.

Graduate Students


Wenfang Zhou

Graduate Student (Ph.D.)

Email: zhouwfzju@zju.edu.cn

Research Interests

  • My research is focusing on the design and discovery of novel antagonists targeting androgen receptor by means of structure-based virtual screening and preclinical bioassays. In addition, I try to explore the resistance mechanism of androgen receptor antagonists via molecular modeling techniques.

Selected Publications

  • 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.

Xuwen Wang

Graduate Student (Ph.D.)

Email: wang_xuwen@zju.edu.cn

https://www.researchgate.net/profile/Xuwen_Wang3

Research Interests

  • I am working on the drug discovery and design based on some important targets, aiming to discover and design novel leading compounds against the key targets relevant to cancers and other diseases by using an integrated computer aided drug design protocol and a series of biological experiments.

Selected Publications

  • Xuwen Wang, Peichen Pan, Youyong Li, Dan Li, Tingjun Hou*, Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study, Molecular BioSystems, 2014, 10, 1196-1210.

Xin Chai

Graduate Student (Ph.D.)

Email: chaixin0428@foxmail.com

Research Interests

  • My research interests include (1). establish BCG high-throughput screening model by using bacillus Calmette-Guérin(BCG), with a vector expressing green fluorescent protein (GFP) as a test strain to screen the anti- tuberculosis active component; (2). identify some potential small molecule inhibitors targeting mycobacterium tuberculosis pantothenate synthetase (MTB- PS) through virtual screening and BCG-HTS assay.

Chao Shen

Graduate Student (Ph.D.)

Email: 3130101022@zju.edu.cn

Research Interests

  • I’m working on the design and discovery of novel inhibitors targeting the ROCK signaling pathway by structure-based virtual screening techniques.

Haiyi Chen

Graduate Student (Ph.D.)

Email: 11619007@zju.edu.cn

Research Interests

  • I’m working on virtual screening for angiotensin II type 1 receptor.

Weitao Fu

Graduate Student (Ph.D.)

Email: 810442009@qq.com

Research Interests

  • The major objectives of my research are to reveal the resistance mechanisms of androgen receptor antagonists induced by amino acid mutations and structure-based virtual screening to discovery new small molecule inhibitors targeting androgen receptor for the treatment of prostate cancer. In addition, conventional molecular dynamics simulations and enhanced sampling are used to revealing how the allosteric inhibitors affect dimerization of HIF-2α/ARNT complex.

Haiyang Zhong

Graduate Student (Ph.D., Lanzhou University)

Co-supervised with Professor Xiaojun Yao

Email: zhonghy16@lzu.edu.cn

Research Interests

  • I am working on the design and discovery of novel small molecule inhibitors targeting BRD4 by using structure-based drug design techniques.

Jike Wang

Graduate Student (Ph.D., Huazhong University of Science and Technology)

Co-supervised with Professor Xi Chen

Email: 2016202160015@whu.edu.cn

Research Interests

  • Development and application of drug design approaches based on machine learning and artificial intelligence technologies.

Mingyang Wang

Graduate Student (Ph.D.)

Co-supervised with professor Honglin Li

Email: 11919015@zju.edu.cn

Research Interests

  • Artificial intelligence for molecular generation and drug design, de novo drug design.

Dejun Jiang

Graduate Student (M. Sc.)

Email: 1576680727@qq.com

Research Interests

  • Theoretical predictions of ADME/T and druggability; application the latest artificial intelligence algorithms, such as deep learning, in QSAR modeling and ADME/T prediction.

Tianli Xie

Graduate Student (M. Sc.)

Email: xietl@zju.edu.cn

Research Interests

  • My research direction is to discover novel DNMT inhibitors by structure-based virtual screening techniques. Another research direction is to explore the binding mechanisms of small-molecule inhibitors to DNMTs by molecular simulation methods.

Jingping Pang

Graduate Student (M. Sc.)

Email: 13255923553@163.com

Research Interests

  • I am working on the design and discovery of novel small molecule inhibitors targeting androgen receptor by structure-based virtual screening and preclinical bioassays.

Qin Tang

Graduate Student (M. Sc.)

Email: 21719006@zju.edu.cn

Research Interests

  • I am working on the design and discovery of novel small molecule inhibitors targeting androgen receptor by structure-based virtual screening and preclinical bioassays.

Gaoqi Weng

Graduate Student (Ph.D)

Email: wenggaoqi@zju.edu.cn

Research Interests

  • My research direction is the development and application of structure-based virtual screening approaches based on flexible targets.

Xueying Guo

Graduate Student (Ph.D)

Email: 834311688@qq.comn

Research Interests

  • Target fishing based on protein structures and artificial intelligence.

Yixuan Lei

Graduate Student (M. Sc.)

Email: 15273116827@163.com

Research Interests

  • Design and discovery of novel small molecule inhibitors targeting DrpE1 and Tryptophan Synthase.

Zhenxing Wu

Graduate Student (M. Sc.)

Email: 3140101624@zju.edu.cn

Research Interests

  • My research direction is theoretical predictions of druggability based on machine learning and artificial intelligent techniques.

Jie Yu

Graduate Student M. Sc.

Co-supervised with associate professor Yu Kang

Email: yujie0317@zju.edu.cn

Research Interests

  • I am working on Computer aided drug design

Hong Zhao

Graduate Student M. Sc.

Co-supervised with associate professor Yu Kang

Email: 3107432403@qq.com

Research Interests

  • My research direction is discovery of novel DNA methyltransferase inhibitors through virtual screening and bioassays.

Hao Yang

Graduate Student M. Sc.

Co-supervised with professor Zhiguo Zhang

Email: 651786229@qq.com

Research Interests

  • Drug design targeting androgen receptor and activity detection for prostate cancer.

Undergraduate Students


Former Members

Lei Xu

Title: Ph. D., Associate Professor

Tel: 0519-86953220

E-mail: leixu@jsut.edu.cn

Address: Room 310, Institute of Bioinformatics and Medical Engineering

Website: http://swyy.jsut.edu.cn

Education and Professional Experience

  • 09.2002-06.2006, B. Sc., Jilin Agricultural University, Changchun, China
  • 09.2007-06.2010, M. Sc., Department of Chemistry, Northeast Normal University, Changchun, China
  • 09.2010-12.2013, Ph. D., Institute of Functional Nano & Soft Materials, Soochow University, Suzhou, China
  • 01.2014-12.2015, Postdoc, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China
  • 01.2016-present, Associate Research Fellow, Institute of Bioinformatics and Medical Engineering, Jisuang University of Technology, Changzhou, China

Research Interests

  • The methodology development and application of computer aided drug design (CADD). Design and discovery of novel drug candidates for important targets (MIF and HIV integrase) by the combination of CADD techniques (such as molecular docking, molecular dynamic simulation, free energy calculations, etc.) and experimental assays.

Selected Publications

  • Xu L, Li YY, Sun HY, Zhen XC, Qiao CH, Tian S, Hou TJ*, Current developments of macrophage migration inhibitory factor (MIF) inhibitors, Drug Discovery Today, 2013, 18, 592-600.
  • Xu L, Zhang Y, Zheng LT, Qiao CH, Li YY, Li D, Zhen XC, Hou TJ *, Discovery of novel inhibitors targeting macrophage migration inhibitory factor via structure-based virtual screening and bioassays, Journal of Medicinal Chemistry, 2014, 57, 3737-3745.
  • Xu L, Li YY, Li D, Xu P, Tian S, Sun HY, Liu H, Hou TJ*, Exploring the Binding Mechanisms of MIF to CXCR2 by Theoretical Approaches, Physical Chemistry Chemical Physics, 2015, 15, 3370-3382.
  • Xu L, Sun HY, Li YY, Wang JM, Hou TJ*, 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.
  • Xu L, Li YY, Sun HY, Li Dan, Hou TJ*, Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches, Molecular Biosystems, 2013, 9, 2107-2117.

Zhiwei Feng

Title: Ph.D., Assistant Professor

Tel:

E-mail: zhf11@pitt.edu & fengzhiwei128@gmail.com

Address: School of Pharmacy, University of Pittsburgh, 222 Salk Pavilion, 335 Sutherland drive, Pittsburgh PA 15213)

Website: http://www.pharmacy.pitt.edu/directory/profile.php?profile=1734

Education and Professional Experience

  • 09.2003-06.2007, B. Sc., Computer Science and Technology, South China Agricultural University, China
  • 09.2007-06.2010, M. Sc., Technology of Computer Application, South China Agricultural University, China
  • 09.2010-06.2013, Ph. D., Institute of Functional Nano & Soft Materials, Soochow University, Suzhou, China
  • 07.2013-06.2015, Postdoc, School of Pharmacy, University of Pittsburgh, USA
  • 07.2015-06.2017, Research Associate, School of Pharmacy, University of Pittsburgh, USA
  • 07.2017-present, Assistant Professor, School of Pharmacy, University of Pittsburgh, USA

Research Interests

  • Computational systems pharmacology analysis and clinical big-data analysis: construction of knowledgebase (including targets, small molecules, drugs, related signaling pathway, experimental protocol, references, tools/algorithms for visualization and analyses) ,collaboration with hospital clinician for statistical analysis and prediction, etc.; Multi-scale simulation of targets and novel drug design for GPCRs, ion channel, and other important targets:lead compound for novel targets (APE1, p18, p62, KLF4, TRPM8), multiple-function “hybrid” compounds’ design (e.g., CB2-TRPV1, CB2-CCR2), computation-guided lead optimization (CB2, TNFα, p18, p62); The development of GPU-accelerated algorithms, AI artificial drug design platform, software/app, etc.

Selected Publications

  • Hyunjoo Cha-Molstad#, Ji Eun Yu#, Zhiwei Feng#(equal-first author), Su Hyun Lee#, Jung Gi Kim #, Peng Yang#, Young Dong Yoo, Joonsung Hwang, Terry McGuire , Sang Mi Shim, Hyun Dong Song, Srinivasrao Ganipisetti, Nuozhou Wang , Jun Min Jang, Min Jae Lee, Seung Jun Kim, Kyung Ho Lee, Jin Tae Hong, Aaron Ciechanover, Inhee Mook-Jung, Xiang-Qun Xie*, Yong Tae Kwon*, and Bo Yeon Kim*, The N-end rule pathway mediates autophagic proteolysis, Nature Communications, 2017, 8, 102.
  • Ying Xue#, Zhiwei Feng#(equal -first author), Xiaoye Li#, Ziheng Hu, Qing Xu, Zi Wang, Jiahui Cheng, Hongtao Shi, Qibing Wang,Hongyi Wu, Xiangqun Xie*, Qianzhou Lv*, The efficacy and safety of cilostazol as an alternative to aspirin after coronary stent implantation in patients with intolerance to aspirin: A combination of clinical study and computational system pharmacology analysis, Acta Pharmacologica Sinica, 2017, 1-8, doi:10.1038/aps.2017.85.
  • Zhiwei Feng, Larry V. Pearce, Xiaomeng Xu, Xiaole Yang, Peng Yang, Peter M. Blumberg*, and Xiang-Qun Xie*, Structural Insight into Tetrameric hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation, Virtual Screening and Bioassay Validations, Journal Chemical Information Modeling, 2015, 55, 572–588.
  • Xiaotian Sun#, Zhiwei Feng# (equal-first author), Tingjun Hou, Youyong Li*, Mechanism of Graphene Oxide as an Enzyme Inhibitor from Molecular Dynamics Simulations, ACS Applied Materials & Interfaces, 2014, 6 (10), 7153–7163.
  • Zhiwei Feng, Tingjun Hou, Youyong Li*, The Studies on the Interactions between β2 Adrenergic Receptor and Gs Protein by Molecular Dynamics Simulations, Journal Chemical Information Modeling, 2012, 52, 1005-1014.
  • Zhiwei Feng

Sheng Tian

Title: Ph. D., Lecturer

Tel: TBD

E-mail: shengtian@suda.edu.cn

Address: Room E02-2307, Building of Yunxuan, Soochow University, 199 Ren-ai Road, Suzhou Industrial Park, Suzhou, China

Education and Professional Experience

  • 09.2004-06.2008, B. Sc., Hefei University, Hefei, China
  • 09.2007-06.2008, United training, USTC, Hefei, China
  • 09.2008-06.2011, M. Sc., Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou, China
  • 09.2011-06.2014, Ph. D., Institute of Functional Nano & Soft Materials (FUNSOM), Soochow University, Suzhou, China
  • 06.2014-08.2016, Postdoc, College of Pharmaceutical Sciences, Soochow University, Suzhou, China
  • 09.2016-present, Lecturer, College of Pharmaceutical Sciences, Soochow University, Suzhou, China

Research Interests

  • Development and application of CADD methods in drug discovery pipeline, including: theoretical predictions of important ADME/T properties and drug-likeness; development and application of novel parallel virtual screening strategy; investigation of interaction patterns between small chemicals and related drug targets; drug design and development for hot targets, such as kinases and GPCRs.

Selected Publications

  • Sheng Tian, Junmei Wang, Youyong Li, Dan Li, Lei Xu, Tingjun Hou*, The application of in silico drug-likeness predictions in pharmaceutical research, Advanced Drug Delivery Reviews, 2015, 23, 2-10.
  • Sheng Tian, Huiyong Sun, Peichen Pan, Dan Li, Xuechu Zhen*, Youyong Li*, Tingjun Hou*, Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility, Journal of Chemical Information and Modeling, 2014, 54(10), 2664-2679.
  • 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(10), 2743-2756.
  • Sheng Tian, Youyong Li, Dan Li, Xiaojie Xu, Junmei Wang, Qian Zhang, Tingjun Hou*, Modeling compound-target interaction network of Traditional Chinese Medicines for type II diabetes mellitus: insight for polypharmacology and drug design, Journal of Chemical Information and Modeling, 2013, 53(7), 1787–1803.
  • Sheng Tian, Junmei Wang, Youyong Li, Xiaojie Xu, Tingjun Hou*, Drug-likeness Analysis of Traditional Chinese Medicines: Prediction of Drug-likeness Using Machine Learning Approaches, Molecular Pharmaceutics, 2012, 9(10), 2875-2886.

Jingyu Zhu

Title: Ph. D., Lecturer

Tel: (+86)15850181870

E-mail: zhjy_777@163.com

Address: Room C404, school of Biology Engineering, Jiangnan University

Education and Professional Experience

  • 09.2005-06.2009, B.E. in Pharmaceutical Engineering, Huaiyin Institute of Technology, Huaiyin
  • 09.2009-06.2011, M.S. in Computer-Aided Drug Design (Supervisor: Tingjun Hou), Institute of Functional Nano & Soft Material; FUNSOM, Soochow University, Suzhou
  • 07.2011-06.2014, Ph.D. in Tumor Pharmacology (Supervisor: Xinliang Mao and Tingjun Hou), Hematology Center, Cyrus Tang Medical Institute, Soochow University, Suzhou
  • 03.2015-09.2016, Postdoctor in Medicinal Chemistry (partner: Tingjun Hou), School of Pharmaceutical Sciences, Zhejiang University, Hangzhou
  • 09.2016-present, Lecturer, School of Pharmaceutical Sciences, Jiangnan University, Wuxi, China

Research Interests

  • Construct and validate 3D models for drug design: homology modeling, virtual screening, similarity search, pharmacophore modeling, molecular docking, MD simulations and free energy calculation; QSAR study of small chemical compounds of NS3/NS4A protease; studies on isoform-specific binding mechanisms of phosphoinositide 3-kinase inhibitors by combining MD stimulation and free energy calculation; design of the PI3K/AKT pathway inhibitors for the treatment of multiple myeloma; design of the ROCK and HDAC inhibitors for the treatment of cancer; virtual-screening based on multiple structures inhibitors of USP7 for the treatment of cancer.

Selected Publications

  • Jingyu Zhu, Tingjun Hou*, Xinliang Mao*. Discovery of selective phosphatidylinositol 3-kinase inhibitors to treat hematological malignancies. Drug Discovery Today. 2015; 20(8): 988-94.
  • Jingyu Zhu, Chunhua Qiao, Tingjun Hou*, Xinliang Mao*. A novel PI3K inhibitor PIK-C98 displays potent preclinical activity against multiple myeloma. Oncotarget. 2015; (1): 185-95.
  • Jingyu Zhu, Peichen Pan, Youyong Li, Biyin Cao, Xinliang Mao, Tingjun Hou*. Theoretical studies on beta and delta isoform-specific binding mechanisms of phosphoinositide 3-kinase inhibitors. Molecular Biosystems, 2014; 10(3): 454-66.
  • Jingyu Zhu, Tingjun Hou*, Xinliang Mao*. Targeting the phosphatidylinositol 3-kinase/AKT pathway for the treatment of multiple myeloma. Current Medicinal Chemistry. 2014; 21(27): 3173-87.
  • Jingyu Zhu, Youyong Li, Huidong Yu, Liling Zhang, Xinliang Mao, Tingjun Hou*. Insight into the structural requirements of narlaprevir-type inhibitors of NS3/NS4A protease based on hqsar and molecular field analyses. Combinatorial Chemistry & High Throughput Screening, 2012; 15(6): 439-50.

Mingyun Shen

Title: Ph. D., Research & Development Supervisor

Tel: 0523-86975149

E-mail: mingyunshen@yahoo.com

Address: Yangtze river pharmaceutical group

Education and Professional Experience

  • 09.2006-06.2010, B. Sc., College of pharmacy, Soochow University, Suzhou, China
  • 09.2010-06.2015, Ph. D., Institute of Functional Nano & Soft Materials, Soochow University, Suzhou, China
  • 07.2015-present, Research & Development Supervisor, Yangtze river pharmaceutical group

Selected Publications

  • Mingyun Shen, Peichen Pan, Youyong Li, Dan Li, Huidong Yu*, Tingjun Hou*, Farnesyltransferase (FTase) and geranylgeranyltransferase I (GGTase-I): structures, mechanism, inhibitors and molecular modeling, Drug Discovery Today, 2015, 20, 267-76.
  • Mingyun Shen, Sheng Tian, Youyong Li, Qian Li, Xiaojie Xu, Junmei Wang, Tingjun Hou*, Drug-likeness analysis of Traditional Chinese Medicines: 1. Property distributions of Drug-like compounds, Non-drug-like compounds and Natural compounds from Traditional Chinese Medicines, Journal of Cheminformatics, 2012, 4, 31.
  • 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.
  • Mingyun Shen, Shunye Zhou, Youyong Li, Peichen Pan, Liling Zhang, Tingjun Hou*, Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations, Molecular Biosystems, 2013, 9, 361-374.
  • Mingyun Shen , Sheng Tian, Peichen Pan, Huiyong Suna , Dan Li, Youyong Li, Hefeng Zhou, Chuwen Li, Simon Ming-Yuen Lee*, Tingjun Hou*, Discovery of Novel ROCK1 Inhibitors via Integrated Virtual Screening Strategy and Bioassays. Scientific Reports, 2015, 5, 602.

Fu Chen

Title: Ph. D., Lecturer

Tel:

E-mail: chenfu_jeff@yeah.net

Address: College of Life and Environmental Sciences, Shanghai Normal University

Website: http://shenghuan.shnu.edu.cn

Education and Professional Experience

  • 09.2004-07.2008, B. Sc., Faculty of Environmental Science and Engineering, Kunming University of Science and Technology, Kunming, China
  • 09.2008-12.2014, M. Sc. & Ph. D., College of Environmental Science and Engineering, Tongji University, Shanghai, China
  • 06.2015-08.2017, Postdoc, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China
  • 09.2017-present, Lecturer, College of Life and Environmental Sciences, Shanghai Normal University, Shanghai, China

Selected Publications

  • Fu Chen, Huiyong Sun, Hui Liu, Dan Li, Youyong Li, Tingjun Hou. Prediction of luciferase inhibitors by the high-performance MIEC-GBDT approach based on interaction energetic patterns. 2017, Physical Chemistry Chemical Physics, 19(15), 10163-10176.
  • Fu Chen, Hui Liu, Huiyong Sun, Peichen Pan, Youyong Li, Dan Li, Tingjun 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. 2016, Physical Chemistry Chemical Physics, 18(32), 22129-22139.
  • Fu Chen, Shu-Shen Liu, Mo Yu, Rui Qu, Meng-Chao Wang. Blocking the entrance of AMP pocket results in hormetic stimulation of imidazolium-based ionic liquids to firefly luciferase. 2015, Chemosphere, 132, 108-113.

Hui Liu

Title: Ph. D., Associate Professor

Tel:

E-mail: hl@zju.edu.cn

Address: College of Informatics, Huazhong Agricultural University

Website: http://coi.hzau.edu.cn

Education and Professional Experience

  • 09.2001-07.2005, B. Sc., College of Pharmaceutical Sciences, Wuhan University, Wuhan, China
  • 09.2005-12.2010, Ph. D., College of Life Sciences, Wuhan University, Wuhan, China
  • 05.2014-12.2017, Postdoc, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China
  • 01.2018-present, Associate Professor, College of Informatics, Huazhong Agricultural University, Wuhan, China

Selected Publications

  • 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.
  • Hui Liu, Tingjun Hou*, CaFE: a tool for binding affinity prediction using end-point free energy methods, Bioinformatics, 2016, 32, 2216-2218.
  • 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.

Huiyong Sun

Title: Ph. D., Associate Professor

E-mail: huiyongsun@zju.edu.cn

Address: School of Pharmacy, China Pharmaceutical University

Website: http://www.cpu.edu.cn

Education and Professional Experience

  • 09.2005-06.2009, B. Sc., College of Life Sciences, Ludong University, Yantai, China
  • 09.2009-06.2012, M. Sc., College of Life Sciences, Shandong University of Technology, Zibo, China
  • 09.2012-06.2015, Ph. D., Institute of Functional Nano & Soft Materials, Soochow University, Suzhou, China
  • 07.2015-05.2018, Postdoc, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, China
  • 06.2018-present, Associate Research Fellow, School of Pharmacy, China Pharmaceutical University, Nanjing, China

Selected Publications

  • Huiyong Sun, Tingjun Hou*, Hongyu Zhang*, Finding chemical drugs for genetic diseases, Drug Discovery Today, 2014, 19, 1836-1840. (Feature article)
  • 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.
  • 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.
  • 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.
  • 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 Time-Consuming Approaches, Journal of Chemical Information and Modeling, 2017, 57, 1895-1906.

Xiaotian Kong

Graduate Student (Ph.D., Soochow University; 2018-2020, Ohio State University, Postdoctoral)

Co-supervised with Professor Youyong Li

Email: kongxt123@126.com

Research Interests

  • I am mainly engaged in receptor-based virtual screening of large-scale small molecules database. In addition, another major research direction is to use combined computer modeling methods, such as molecular docking, molecular dynamics simulations, enhanced sampling, and free energy calculation techniques, to explore the binding mechanism of inhibitors.

Selected Publications

  • Xiaotian Kong, Huiyong Sun, Peichen Pan, Sheng Tian, Dan Li, Youyong Li*, Tingjun Hou*, Molecular Principle of Cyclin-dependent Kinases Selectivity of 4-(Thiazol-5-yl)-2-(phenylamino) pyrimidine-5-carbonitrile Derivatives Revealed by Molecular Modeling Studies, Physical Chemistry Chemical Physics, 2016, 18, 2034-2046.
  • Xiaotian Kong, Peichen Pan, Dan Li, Sheng Tian, Youyong Li*, Tingjun Hou*, Importance of Protein Flexibility in Ranking Inhibitor Affinities: Modeling the Binding Mechanisms of Piperidine Carboxamides as Type I1/2 ALK Inhibitors, Physical Chemistry Chemical Physics, 2015, 17, 6098-6113.
  • Huiyong Sun, Peichen Pan, Sheng Tian, Lei Xu, Xiaotian Kong, Youyong Li, Dan Li, Tingjun Hou*, Constructing and Validating High-Performance MIEC-SVM Models in Virtual Screening for Kinases: A Better Way for Actives Discovery, Scientific Reports, 2016, 6, 24817.

Qian Zhang

Graduate Student (Ph.D., 2016.1-now, University of Queensland)

Email: q.zhang@uq.edu.au

Website: http://cnsgenomics.com/

Education Experience

  • 09.2008 to 06.2012: Soochow University, Life science college, Bachelor
  • 09.2012 to 06.2012: Soochow University, Institute of Functional Nano and Soft Materials, Master
  • 01.2016 to now: University of Queensland, Institute for molecular bioscience, PhD

Selected Publications

  • Qian Zhang*, Riccardo E Marioni, Matthew R Robinson, Jon Higham, Duncan Sproul, Naomi R Wray, Ian J Deary, Allan F McRae, Peter M Visscher, Genotype effects contribute to variation in longitudinal methylome patterns in older people, Genome Medicine, 2018, 10, 75.
  • Peter M Visscher*, Naomi R Wray, Qian Zhang, Pamela Sklar, Mark I. McCarthy, Matthew A. Brown, JianYang, 10 Years of GWAS Discovery: Biology, Function, and Translation, American Journal of Human Genetics, 2017, 6, 5-22.
  • 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.
  • 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.

Jun Shang

Graduate Student (M. Sc., Huazhong Agricultural University; 2018-2023, The University of Maryland, PhD)

Co-supervised with Professor Dexin Kong

Email: johnnyflytothesky@foxmail.com

Research Interests

  • My research direction is to design inhibitors targeting kinases by using personalized and integrated virtual screening strategy, and analyze the structures and physicochemical properties of important virtual screening libraries.

Selected Publications

  • 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, online.
  • Jun Shang, Huiyong Sun, Hui Liu, Fu Chen, Sheng Tian, Peichen Pan, Dan Li, Dexin Kong*, Tingjun Hou*, Comparative analyses of structural features and scaffold diversity for purchasable compound libraries, Journal of Cheminformatics,  2017, 9, 25.

Peichen Pan

Graduate Student (Ph.D.)

Harvard Medical School (2017.10-2019.10) Co-supervisor: Jean Zhao

Email: ppcppc@126.com

https://www.researchgate.net/profile/Peichen_Pan

Research Interests

  • (1) Discovery and design of small molecular inhibitors of several important drug targets (e.g. ALK, TIE-2, Topo I and ADAT2); (2) Developing in vitro enzymatic and/or binding assays of kinases and epigenetic targets; (3) Studying drug resistance mechanisms of several protein targets via molecular modeling technologies.

Selected Publications

  • 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.
  • Peichen Pan, Sheng Tian, Huiyong Sun, Xiaotian Kong, Wenfang Zhou, Dan Li, Youyong Li, Tingjun Hou*. Identification and Preliminary SAR Analysis of Novel Type-I Inhibitors of TIE-2 via Structure-Based Virtual Screening and Biological Evaluation in in vitro Models. Journal of Chemical Information and Modeling, 2015, 55, 2693-2704.
  • Peichen Pan, Youyong Li, Huidong Yu, Tingjun Hou*, Molecular principle of topotecan resistance by topoisomerase I mutations through molecular modeling approaches, Journal of Chemical Information and Modeling, 2013, 53, 997-1006.
  • 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.
  • Peichen Pan, Lin Li, Youyong Li, Dan Li*, Tingjun Hou*, Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations, Antiviral Research, 2013, 100, 356–364.

  • Xinyi Tang (M. Sc., 2016-2019)
  • Ye Jin (M. Sc., 2016-2019)
  • Ting feng (M. Sc., 2015-2018)
  • Shuangquan Wang (M. Sc., 2014-2017)
  • Huali Shi (M. Sc., 2012-2015)
  • Yan Guan (M. Sc., 2012-2015)
  • Shunye Zhou (M. Sc., 2011-2014)
  • Lei Chen (M. Sc., 2010-2013)
  • Lin Li (M. Sc., 2010-2013)
  • Sichao Wang M. Sc., 2010-2013
  • Dongyue Cao (M. Sc., 2009-2012)