Renxiao Wang, Professor
Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
Email: wangrx@mail.sioc.ac.cn
Telephone: 86-21-54925128
Mobile phone:
Address: 345 Lingling Road, Shanghai 200032, People's Republic of China
Research Areas
Understand how small organic molecules regulate their biological targets through molecular modeling. Develop computational methods applicable to molecular-targeted drug discovery.
Discover small-molecule regulators of biological targets with pharmaceutical implication through a combination of molecular modeling, organic synthesis and biological experiments.
Education
1994-1999: Ph.D., College of Chemistry, Peking University, Beijing, China
1989-1994: B.S., College of Chemistry, Peking University, Beijing, China
Experience
2005–present: Professor, principal investigator, State Key Laboratory of Bioorganic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, P. R. China
2001–2005: Research investigator, Department of Internal Medicine, University of Michigan Medical School, U.S.A.
2000–2001: Postdoctoral fellow, Lombardi Cancer Center, Georgetown University, Washington D.C., U.S.A.
1999-2000: Postdoctoral fellow, Department of Chemistry and Biochemistry, University of California, Los Angeles, California, U.S.A
Honors & Distinctions
Corwin Hansch Award, Chemoinformatics & QSAR Society (2012)
Biological & Chemical Research Excellency Award, WuxiPharma Inc. (2010)
SCOPUS Young Researcher Momentum Award, Pfizer & Elsevier (2010)
Sevier Young Scientist Award, Chinese Pharmaceutical Association (2009)
Advisor of Asian Outstanding Graduate Thesis Award, Eli Lilly Inc. (2009)
Young Investigator Award, CapCURE Foundation, USA (2001)
National Excellent Doctoral Theses Award, Chinese Ministry of Education (2001)
Selected Recent Publications
1. Liu; Z.-H.; Li, Y.; Han, L.; Li, J.; Liu, J.; Zhao, Z.-X.; Nie, W.; Liu, Y.-C.; Wang, R.-X.* "PDB-wide Collection of Binding Data: Current Status of the PDBbind Database", Bioinformatics, 2015, 31(3), 405-412.
2. Liu, J.; Wang, R.-X.* "Classification of Current Scoring Functions", J. Chem. Inf. Model. 2015, 55(3),475–482.
3. Liu, Z. H.; Li, J.; Liu, J.; Liu, Y. C.; Nie, W.; Han, L.; Li, Y.; Wang, R. X.* " Cross-Mapping of Protein-Ligand Binding Data between ChEMBL and PDBbind", Mol. Info. 2015, 34(8), 568–576.
4. Li, Y.-L.; Qi, X.-Y.; Jiang, H.; Deng, X.-D.; Dong, Y.-P.; Ding, T. B.; Zhou, L.; Men, P.; Chu, Y.; Wang, R.-X.;* Jiang, X.-C.;* Ye, D.-Y.* "Discovery, synthesis and biological evaluation of 2-(4-(N-phenethylsulfamoyl)phenoxy)acetamides (SAPAs) as novel sphingomyelin synthase 1 inhibitors", Bioorg. Med. Chem. 2015, 23, 6173–6184.
5. Li, Y.-F.; Yu, B.; Sun, J.-S.; Wang, R.-X.* "Efficient synthesis of baicalin and its analogs", Tetrahedron Lett., 2015, 56(24), 3816–3819.
6. Li, Y.; Liu, Z. H.; Han, L.; Li, J.; Liu, J.; Zhao, Z. X.; Li, C. K.; Wang, R. X.* "Comparative Assessment of Scoring Functions on an Updated Benchmark: I. Compilation of the Test Set", J. Chem. Inf. Model. 2014,54(6), 1700–1716.
7. Li, Y.; Han, L.; Liu, Z. H.; Wang, R. X.*, "Comparative Assessment of Scoring Functions on an Updated Benchmark: II. Evaluation Methods and General Results", J. Chem. Inf. Model. 2014, 54(6), 1717–1736.
8. Yang, C. W.; Chen, S.; Zhou, M.; Li, Y.; Li, Y. F.; Zhang, Z. X.; Liu, Z.; Ba, Q.; Li, J. Q.; Wang, H.; Yang, X. M.*, Ma, D. W.*, Wang, R. X.*, "Development of 3-Phenyl-N- (2-(3-phenylureido)ethyl)-thiophene-2-sulfonamide Compounds as Inhibitors of Antiapoptotic Bcl-2 Family Proteins", ChemMedChem, 2014, 9(7), 1436–1452.
9. Deng, X.; Lin, F.; Zhang, Y.; Li, Y.; Zhou, L.; Lou, B.; Li, Y.; Dong, J.; Ding, T. B.; Jiang, X. C.; Wang, R. X.*; Ye, D. Y.* "Identification of Small Molecule Sphingomyelin synthase inhibitors", Eur. J. Med. Chem. 2014, 73, 1-7.
10. Li, Y.; Liu, Z.; Han, L.; Li, C.; Wang, R.* "Mining the Characteristic Interaction Patterns on Protein-Protein Binding Interfaces", J. Chem. Inf. Model., 2013, 53(9), 2437-2447.
11. Ding, X.; Li, Y.; Lv, L.; Zhou, M.; Han, L.; Zhang, Z.; Ba, Q.; Li, J.; Wang, H.; Liu, H.;*, Wang, R.*, "De novo Design, Synthesis and Evaluation of Benzylpiperazine Derivatives as Highly Selective Binders of Mcl-1", ChemMedChem, 2013, 8(12), 1986-2014.
12. Han, L.; Wang, R.*, "Rise of the Selective Inhibitors of Anti-Apoptotic Bcl-2 Family Proteins", ChemMedChem, 2013, 8(9), 1437-1440.
13. Zhao, Z.; Zhang, Z.; Li, Y.; Zhou, M.; Li, X.; Yu, B.; Wang, R*, "Probing the Key Interactions Between Human Atg5 and Atg16 Proteins: A Prospective Application of Molecular Modelling", ChemMedChem, 2013, 8, 1270 – 1275. (back cover)
14. Xu, Y.; Zhou, M.; Li, Y.; Li, C.; Zhang, Z.; Yu, B*; Wang, R*, "Characterization of the Stereochemical Structures of 2H-thiazolo[3,2-a]-Pyrimidine Compounds and Their Binding Affinities to Anti-Apoptotic Bcl-2 Family Proteins", ChemMedChem, 2013, 8, 1345 – 1352.
15. Zhou, M.; Wang, R. X.* "Small-Molecule Regulators of Autophagy and Their Potential Therapeutic Applications", ChemMedChem, 2013, 8, 694-707.
16. Shi, Z. M.; Li, Y.; Liu, Z. H.; Mi, J.; Wang, R. X.* "Theoretical Analysis of Fas Ligand-Induced Apoptosis with an Ordinary Differential Equation Model", Molecular Informatics, 2012, 13(11-12),793-807.
17. Li, Y.; Zhao, Y.; Wang, R.* "Automatic Tailoring and Transplanting: A Practical Method that Makes Virtual Screening More Useful", J. Chem. Inf. Model., 2011, 51, 1474–1491.
18. Zhou, B.; Li, X.; Li, Y.; Xu, Y.; Zhang, Z.; Zhou, M; Zhang, X.; Liu, Z.; Zhou, J.; Cao, C.; Yu, B.;* Wang, R.,* "Discovery and Development of 2H-thiazolo[3,2-a]pyrimidine Derivatives as General Inhibitors of Bcl-2 Family Proteins", ChemMedChem, 2011, 6, 904–921.
19. Lou, J.-P.; Liu, Z.; Li, Y.; Zhou, M.; Zhang, Z.-X., Zheng, S.; Wang, R.-X.*; Li, J*. "Synthesis and anti-tumor activities of N'-benzylidene-2-(4-oxothieno[2,3-d] pyrimidin-3(4H)-yl) acetohydrazone derivatives", Bioorgan. Med. Chem. Lett. 2011, 21, 6662–6666.
20. Li, Y.; Liu, Z.; Wang, R.*, “Test MM-PB/SA on True Conformational Ensembles of Protein-Ligand Complexes”, J. Chem. Inf. Model. 2010, 50, 1682-1692.(cover story)
21. Lin, F.; Wang, R.*, “Systematic Derivation of AMBER Force Field Parameters Applicable to Zinc”, J. Chem. Theory Comput. 2010, 6, 1852-1870.
22. Cheng, T.; Liu, Z.; Wang, R.*, “A Knowledge-guided Strategy for Improving the Accuracy of Scoring Functions in Binding Affinity Prediction”, BMC Bioinformatics, 2010, 11, 193-208.
23. Li, X.; Li, Y.; Cheng, T.; Liu, Z.; Wang, R.*, “Evaluation of the Performance of Four Molecular Docking Programs on a Diverse Set of Protein-Ligand Complexes”, J. Comp. Chem. 2010, 31, 2109-2125.
24. Shi, H.; Zhou, B.; Li, W.; Shi, Z.; Yu, B.*; Wang, R.*, "Synthesis and Anti-tumor Activities of Methyl 2-O-Aryl-6-O-Aryl'-D-Glucopyranosides", Bioorg. Med. Chem. Lett., 2010, 20, 2855-2858.
25. Li, X.; Liu, Z.; Li, Y.; Li, J.; Li, J.; Wang, R.*, “A Statistical Survey on the Binding Constants of Covalently Bound Protein-Ligand Complexes”, Molecular Informatics, 2010, 29, 87-96.
26. Lin, F.; Wang, R.* “Hemolytic Mechanism of Dioscin Proposed by Molecular Dynamics Simulations”, J. Mol. Model. 2010, 16, 107-118.
27. Cheng, T.; Li, X.; Li, Y.; Liu, Z.; Wang, R.* “Comparative Assessment of Scoring Functions on a Diverse Test Set”, J. Chem. Inf. Model. 2009, 49, 1079-1093.
28. Zhang, X.; Li, X.; Wang, R.* “Interpretation of the Binding Affinities of PTP1B Inhibitors with the MM-GB/SA method and the X-Score Scoring Function”, J. Chem. Inf. Model. 2009, 49, 1033-1048.
29. Li, Y.; Zhou, B.; Wang, R.* “Rational Design of Tamiflu Derivatives Targeting at the Open Conformation of Neuraminidase Subtype 1”, J. Mol. Graph. Model. 2009, 28, 203-219.
30. Lin, F.; Wang, R.* “Molecular modeling of the three-dimensional structure of GLP-1R and its interactions with several agonists”, J. Mol. Model. 2009, 15, 53-65.
31. Li, X.; Wang, R.* “Automatic Identification of Antibodies in the Protein Data Bank”, Chinese Journal of Chemistry, 2009, 27, 23-28.
32. Liu, Z. G.; Wang, G. T.; Li, Z. T.; Wang, R.* “Geometrical Preferences of the Hydrogen Bonds on Protein-Ligand Binding Interface Derived from Statistical Surveys and Quantum Mechanics Calculations”, J. Chem. Theory Comput. 2008, 4, 1959–1973.
33. Cheng, T.; Zhao, Y.; Li, X.; Lin, F.; Xu, Y.; Zhang, X.; Li, Y.; Wang, R.*; Lai, L. “Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge”, J. Chem. Inf. Model. 2007, 47, 2140-2148.
34. Zhao, Y.; Cheng, T.; Wang, R.* “Automatic Perception of Organic Molecules Based on Essential Structural Information”, J. Chem. Inf. Model. 2007, 47, 1379-1385.
35. Wang, R.*; Lin, F.; Xu, Y.; Cheng, T. “I-SOLV: A new surface-based empirical model for computing solvation free energies”, J. Mol. Graph. Model. 2007, 26, 368-377.
36. Li, C.; Wang, G.; Yi, H.; Jiang, X.; Li, Z.*; Wang, R.* “Diastereomeric Recognition of Chiral Foldamer Receptors for Chiral Glucoses”, Org. Lett. 2007, 9, 1797-1800.
Students
已指导学生
程铁军 01 19132
赵远 01 19132
王艳玲 02 19132
李勋 01 19132
张兴龙 01 19132
林赋 01 19132
李嫣 01 19132
李佳杰 02 19132
李成克 02 19132
周炳城 01 19132
石志敏 01 19132
周天韡 02 19132
徐耀春 02 19132
史世成 02 19132
赵志雄 01 19132
杨成文 01 19132
刘宇晨 02 19132
田杰 02 63220
现指导学生
刘杰 01 19132
苏敏仪 02 67935
王子禾 02 19131
李杨峰 01 19132
杨启帆 02 67935
杜宇 01 67935
Professional Associations
Associate editor of Journal of Chemical Information and Modeling (ACS)
Editorial board members of ChemMedChem (Wiley), Molecular Informatics (Wiley), Journal of Chinese Pharmaceutical Sciences, & Chinese Journal of Chemistry.
Member of the Chinese Chemical Society, the Chinese Pharmaceutical Association, and the American Chemical Society.