Renxiao Wang, Professor

Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences
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.


1994-1999: Ph.D., College of Chemistry, Peking University, Beijing, China

1989-1994: B.S., College of Chemistry, Peking University, Beijing, China


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", Bioinformatics2015, 31(3), 405-412.

        2.       Liu, J.; Wang, R.-X.* "Classification of Current Scoring Functions", J. Chem. Inf. Model. 201555(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. 201523, 6173–6184.

        5.       Li, Y.-F.; Yu, B.; Sun, J.-S.; Wang, R.-X.* "Efficient synthesis of baicalin and its analogs", Tetrahedron Lett.201556(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. 201454(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, 20149(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. 201473, 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.201353(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", ChemMedChem20138(12), 1986-2014.

        12.    Han, L.; Wang, R.*, "Rise of the Selective Inhibitors of Anti-Apoptotic Bcl-2 Family Proteins", ChemMedChem20138(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", ChemMedChem20138, 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", ChemMedChem20138, 1345 – 1352.

        15.    Zhou, M.; Wang, R. X.* "Small-Molecule Regulators of Autophagy and Their Potential Therapeutic Applications", ChemMedChem20138, 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.201151, 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", ChemMedChem2011, 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. 201121, 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 Bioinformatics201011, 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. 201031, 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., 201020, 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 Informatics201029, 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. 200928, 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. Model200915, 53-65.

        31.    Li, X.; Wang, R.* “Automatic Identification of Antibodies in the Protein Data Bank”, Chinese Journal of Chemistry200927, 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. 200747, 2140-2148.

        34.    Zhao, Y.; Cheng, T.; Wang, R.* “Automatic Perception of Organic Molecules Based on Essential Structural Information”, J. Chem. Inf. Model. 200747, 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. 200726, 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. 20079, 1797-1800.



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  


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.