基本信息
王任小 男 博导 上海有机化学研究所
电子邮件：wangrx@mail.sioc.ac.cn
通信地址：上海市零陵路345号
邮政编码：200032


研究领域以分子模拟、生物信息学和化学信息学为手段，研究生物大分子的结构和功能以及有机小分子与生物大分子的相互作用。

发展和完善药物分子设计的理论和方法。

选择与重大疾病过程相关的生物大分子为靶标，综合运用分子模拟、化学合成以及生物学实验方法发展可以有效调节生物靶标活性的有机小分子化合物。

招生信息

招生专业070303-有机化学
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070303-有机化学
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招生方向生命有机化学
生命有机化学
教育背景1994年9月至1999年7月：北京大学化学学院物理化学研究所，理学博士，导师：唐有祺院士。

1989年9月至1994年7月：北京大学化学学院，理学学士，导师：来鲁华教授。
工作经历

工作简历2005年8月至今：中国科学院上海有机化学研究所，“百人计划”研究员

2001年9月至2005年7月：美国密西根大学医学院，助理研究员

2000年9月至2001年8月：美国乔治敦大学癌症中心，博士后

1999年9月至2000年8月：美国加州大学洛杉矶分校化学系，博士后

社会兼职国际刊物ChemMedChem, Molecular Informatics顾问编委

中国化学会及中国药学会高级会员
教授课程目前教授两门研究生课程：

《物理有机化学中的基本概念和方法》

《Scientific Communication Skills》
出版信息

发表论文研究论文清单：
1. 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.

2. Lin, F.; Wang, R.*, “Systematic Derivation of AMBER Force Field Parameters Applicable to Zinc”, J. Chem. Theory Comput. 2010, 6, 1852-1870.

3. Cheng, T.; Liu, Z.; Wang, R.*, “A Knowledge-Based Strategy for Improving the Accuracy of Scoring Functions in Binding Affinity Prediction”, BMC Bioinformatics, 2010, 11, 193-208.

4. 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.

5. 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.

6. 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”, Mol. Informatics, 2010, 29, 87-96.

7. Zheng, F.; Lin, F.; Wang, R.; Qing, F.-L. “Synthesis and conformational analysis of D-2-deoxy-2,2-difluoro-4-dihydro-4-thionucleosides”, Org. Biomol. Chem., 2010, 8, 163-170.

8. Lin, F.; Wang, R.* “Hemolytic Mechanism of Dioscin Proposed by Molecular Dynamics Simulations”, J. Mol. Model. 2010, 16, 107-118.

9. 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.

10. 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. (cover story)

11. 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.

12. Li, X.; Wang, R.* “Automatic Identification of Antibodies in the Protein Data Bank”, Chinese Journal of Chemistry, 2009, 27, 23-28.

13. Wang, K.; Wu, Y.-S.; Wang, G.-T.; Wang, R.-X.; Jiang, X.-K.; Fu, H.-B.; Li, Z.-T., "Hydrogen bonding-mediated foldamer-bridged zinc porphyrin-C60 dyads: ideal face-to-face orientation and tunable donor–acceptor interaction", Tetrahedron, 2009, 65, 7718–7729.

14. Zhu, Y.-Y.; Wang, G.-T.; Wang, R.-X.; Li, Z.-T. "Intramolecular Six-Membered and Three-Center C-H-O Hydrogen Bonding in 1,4-Diphenyl-1,2,3-Triazoles", Cryst. Growth Des., 2009, 9, 4778–4783.

15. 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.

16. Lin, F.; Wang, R.* “Molecular modeling of the three-dimensional structure of GLP-1R and its interactions with several agonists”, J. Mol. Model. 2008, 15, 53-65.

17. Cai, W.; Wang, G. T.; Du, P.; Wang, R. X.; Jiang, X. K.; Li, Z.T.* “Foldamer Organogels: A Circular Dichroism Study of Glucose-Mediated Dynamic Helicity Induction and Amplification”, J. Am. Chem. Soc. 2008, 130, 13450–13459.

18. Yeang, C.; Varshney, S.; Wang, R.; Zhang Y.; Ye D.Y.; Jiang, X. C.* “The domain responsible for sphingomyelin synthase (SMS) activity”, Biochimica et Biophysica Acta-Molecular and Cell Biology of Lipids, 2008, 1781, 610-617.

19. 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.

20. Zhao, Y.; Cheng, T.; Wang, R.* “Automatic Perception of Organic Molecules Based on Essential Structural Information”, J. Chem. Inf. Model. 2007, 47, 1379-1385.

21. 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.

22. Feng, D.-J.; Wang, G..-T.; Wu, J.; Wang, R.-X.; Li, Z.-T.* “Hydrogen bonding-driven elastic bis(zinc)porphyrin receptors for neutral and cationic electron-deficient guests with a sandwich-styled complexing pattern”, Tetrahedron Lett. 2007, 48, 6181-6185.

23. 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.

24. Ma, D.*; Yu, S.; Li, B.; Chen, L.; Chen, R.; Yu, K.; Zhang, L.; Chen, Z.; Zhong, D.; Gong, Z.; Wang, R.; Jiang, H.; Pei, G. “Synthesis and Biological Evaluation of 1,3,3,4-Tetrasubstituted Pyrrolidine CCR5 Receptor Antagonists. Discovery of a Potent and Orally Bioavailable Anti-HIV Agent”, ChemMedChem, 2007, 2, 187-193.

25. Tang, G.; Ding, K.; Nikolovska-Coleska, Z.; Yang, C.-Y.; Qiu, S.; Shangary, S.; Wang, R.; Guo, J.; Gao, W.; Meagher, J.; Stuckey, J.; Krajewski, K.; Jiang, S.; Roller, P. P.; Wang, S.* “Structure-Based Design of Flavonoid Compounds As a New Class of Small-Molecule Inhibitors of the Anti-apoptotic Bcl-2 Proteins”, J. Med. Chem. 2007, 50, 3163-3166.

26. Tang, G.-Z.; Yang, C.-Y.; Nikolovska-Coleska, Z.; Guo, J.; Qiu, S.; Wang, R. X.; Gao, W.; Wang, G.-P.; Stuckey, J.; Krajewski, K.; Jiang, S.; Roller, P. P.; Wang, S. M.* “Pyrogallol-based molecules as potent inhibitors of the antiapoptotic Bcl-2 proteins”, J. Med. Chem. 2007, 50, 1723-1726.

27. Lu, Y.; Wang, R.; Yang, C.-Y.; Wang, S.* “Analysis of ligand-bound water molecules in high-resolution crystal structures of protein-ligand complexes”. J. Chem. Inf. Model. 2007, 47, 668-675.

28. Zhang M.C.; Ling, Y.; Yang, C.-Y.; Liu, H. P.; Wang, R. X.; Wu, X. H.; Ding, K.; Zhu, F.; Griffith, B. N.; Mohammad, R. M.; Wang, S. M.*; Yang, D. J. “A novel Bcl-2 small molecule inhibitor 4-(3-methoxy-phenylsulfannyl)-7-nitro-benzofurazan-3-oxide (MNB)-induced apoptosis in leukemia cells”. Annals. Hematology, 2007, 86, 471-481.

29. Xu, Y.; Wang, R.* “A Computational Analysis of the Binding Affinities of FKBP12 Inhibitors Using the MM-PB/SA Method”, Proteins, 2006, 64, 1058-1068.

30. Yu, S.; Pu, X.; Cheng, T.; Wang, R.; Ma, D.* “Total Synthesis of Clavepictines A and B and Pictamine”, Org. Lett. 2006, 8, 3179-3182.

31. Ma, D.*; Jiang, Y.; Chen, F.; Gong, L.-k.; Ding, K.; Xu, Y.; Wang, R.; Ge, A.; Ren, J.; Li, J.; Li, J.; Ye, Q. “Selective Inhibition of Matrix Metalloproteinase Isozymes and in Vivo Protection against Emphysema by Substituted -Keto Carboxylic Acids”, J. Med. Chem. 2006, 49, 456-458.

32. Wang, G.; Nikolovska-Coleska, Z.; Yang, C.-Y.; Wang, R.; Tang, G.; Guo, J.; Shangary, S.; Qiu, S.; Gao, W.; Yang, D.; Meagher, J.; Stuckey, J.; Krajewski, K.; Jiang, S.; Roller, P. P.; Abaan, H. O.; Tomita, Y.; Wang, S.* “Structure-Based Design of Potent Small-Molecule Inhibitors of Anti-Apoptotic Bcl-2 Proteins”, J. Med. Chem., 2006, 49, 6139-6142.

33. Yang, C.-Y.; Wang, R.; Wang, S.* “M-Score: A Knowledge-Based Potential Scoring Function Accounting for Protein Atom Mobility”, J. Med. Chem. 2006, 49, 5903-5911.

34. Wang, R.; Fang, X.; Lu, Y.; Yang, C.-Y.; Wang, S.* “The PDBbind Database: Methodologies and Updates”, J. Med. Chem. 2005, 48, 4111-4119.

35. Yang, C.-Y.; Wang, R.; Wang, S.* “A Systematic Analysis of the Effect of Small-Molecule Binding on Protein Flexibility of the Ligand-Binding Sites”, J. Med. Chem. 2005, 48, 5648-5650.

36. Song, H.; Wang, R.; Wang, S; Lin, J.* “A low-molecular-weight compound discovered through virtual database screening inhibits Stat3 function in breast cancer cells”, Proc. Natl. Acad. Sci. 2005, 102, 4700-4705.

37. Wang R.; Lu Y.; Fang X.; Wang S.* “An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein-Ligand Complexes”, J. Chem. Inf. Comput. Sci. 2004, 44, 2114-2125.

38. Real P. J.; Cao, Y.; Wang R.; Nikolovska-Coleska Z.; Sanz-Ortiz J.; Wang S.; Fernandez-Luna J. L.* “Breast cancer cells can evade apoptosis-mediated selective killing by a novel small molecule inhibitor of Bcl-2”, Cancer Research, 2004, 64, 7947-7953.

39. Wang, R.; Fang, X.; Lu, Y.; Wang, S.* “The PDBbind Database: Collection of Binding Affinities for Protein-Ligand Complexes with Known Three-Dimensional Structures”, J. Med. Chem. 2004, 47, 2977-2980.

40. Nikolovska-Coleska, Z.; Wang, R.; Fang X, Wang, S.* “Development and optimization of a binding assay for the XIAP BIR3 domain using fluorescence polarization”, Analytical Biochemistry 2004, 332, 261-273.

41. Nikolovska-Coleska, Z.; Xu, L.; Hu, Z.; Tomita, Y.; Li, P.; Roller, P. P.; Wang, R.; Fang, X.; Guo, R.; Zhang, M.; Lippman, M. E.; Yang, D.; Wang, S.* “Discovery of Embelin as a Cell-Permeable, Small-Molecular Weight Inhibitor of XIAP through Structure-Based Computational Screening of a Traditional Herbal Medicine Three-Dimensional Structure Database”, J. Med. Chem. 2004, 47, 2430-2440.

42. Gao, Y.; Wang, R.; Lai, L.* “Structure-based method for analyzing protein-protein interfaces”, J. Mol. Model. 2004, 10, 44-54.

43. Wang, R.; Lu, Y.; Wang, S.* “Comparative Evaluation of Eleven Scoring Functions for Molecular Docking”, J. Med. Chem. 2003, 46, 2287-2303.

44. Leach, A. G.; Wang, R.; Wohlhieter, G. E.; Khan, S. I.; Jung, M. E.; Houk, K. N.* “Theoretical Elucidation of Kinetic and Thermodynamic Control of Radical Addition Regioselectivity”, J. Am. Chem. Soc. 2003, 125, 4271-4278.

45. Wang, R.; Lai, L.; Wang, S.* “Further development and validation of empirical scoring functions for structure-based binding affinity prediction”, J. Comput.-Aided Mol. Des. 2002, 16, 11-26.

46. Gao, Y.; Wang, R.; Lai, L.* “New method to analyze protein-protein interaction interface”, Acta Phys.-Chim. Sinica 2002, 18, 676-679.

47. Wang, R.; Wang, S.* “How does consensus scoring work for virtual library screening? An idealized experiment”, J. Chem. Inf. Comput. Sci. 2001, 41, 1422-1426.

48. Rong, S.; Hu, Y.; Enyedy, I.; Powis, G.; Meuillet, E. J.; Wu, X.; Wang, R.; Wang, S.*; Kozikowski, A. P. “Molecular Modeling Studies of the Akt PH Domain and Its Interaction with Phosphoinositides”, J. Med. Chem. 2001, 44, 898-908.

49. Chen, J.; Wang, R.; Taussig, M.; Houk, K. N.* “Quantitative Calculation of Antibody-Antigen Binding: Steroid-DB3 Binding Energies by the Linear Interaction Energy Method”, J. Org. Chem. 2001, 66, 3021-3026.

50. Liu, Y.; Feng, Y.; Wang, R.; Gao, Y.; Lai, L.* “Quinoline-4-acetamides as sPLAB2B Inhibitors”, Bioorgan. & Med. Chem. Lett. 2001, 11, 1639-1641.

51. Liu, Y.; Feng, Y.; Gao, Y.; Wang, R.; Lai, L.* “Structure-based design and synthesis of novel type quinoline as secretory PLA(2) inhibitors”, Acta Phys.-Chim. Sinica 2001, 59, 1751-1755.

52. Chen, J.; Deng, Q.; Wang, R.; Houk, K. N.*; Hilvert, D.* "Shape Complementarity, Binding Site Dynamics, and Transition State Stabilization: A Theoretical Study of Diels-Alder Catalysis by Antibody 1E9", ChemBioChem 2000, 1, 255-261.

53. Wang, R.; Gao, Y.; Lai, L.* "LigBuilder: A Multiple-Purposed Program for Structure-Based Drug Design", J. Mol. Model. 2000, 6, 498-516.

54. Wang, R.; Gao, Y.; Lai, L.* "Calculating Partition Coefficients by Atom-Additive Method", Perspective in Drug Discovery & Design. 2000, 19, 47-66.

55. Li, W.; Liang, S.; Wang, R.; Lai, L.*; Han, Y. "Exploring the Conformational Diversity of Loops on Conserved Frameworks", Protein Eng. 1999, 12, 1075-1086.

56. Tao, P.; Wang, R.; Lai, L*. "Calculating Partition Coefficients of Peptides by the Addition Method", J. Mol. Model. 1999, 5, 189-195.

57. Tao, P.; Wang, R.; Lai, L*. "Calculating Partition Coefficients of Peptides by Amino Acid Addition Model", Acta Phys.-Chim. Sinica, 1999, 15, 449-453.

58. Zhu, B.*; Zhang, P.; Wang, R.; Liu, Z.; Lai, L. “Phase separation and crystallization in mixed monolayers of FC and HC surfactants”, Colloids & Surfaces A 1999, 157, 63-71.

59. Wang, R.; Liu, L.; Lai, L.*; Tang, Y. "SCORE: A New Empirical Method for Structure-Based Estimation of Binding Affinities", J. Mol. Model. 1998, 4, 379-394.

60. Wang, R.; Gao, Y.; Liu, L.; Lai, L.* "All-Orientation Search and All-Placement Search in Comparative Molecular Field Analysis", J. Mol. Model., 1998, 4, 276-283.

61. Wang, R.; Li, W.; Lai, L.*; Tang, Y. "Estimating the Binding Affinities for Enzyme-Ligand Complexes", Acta Phys.-Chim. Sinica, 1998, 14, 826-832.

62. Wang, R.; Liu, L.; Lai, L.*; Tang, Y. "Studying the Structure-Affinity Relationship of Thrombin Inhibitors", Acta Phys.-Chim. Sinica, 1998, 14, 887-892.

63. Wang, R.; Feng, Y.; Lai, L.*; Tang, Y. "Studying the Structure-Affinity Relationship of Indole-Based Inhibitors for Phospholipase A2", Acta Phys.-Chim. Sinica, 1998, 14, 893-897.

64. Wang, R.; Gao, Y.; Liu, L.; Lai, L.* "Role of Compound Orientation in CoMFA Studies", Acta Phys.-Chim. Sinica, 1998, 14, 1-4.

65. Wang, R.; Fu, Y.; Lai, L.* "A New Atom-Additive Method for Calculating Partition Coefficients", J. Chem. Inf. Comput. Sci., 1997, 37, 615-621.

66. Liu, L.; Wang, R.; Lai, L.*; Li, C.* "3D-QSAR and Pharmacophore Modeling of Growth Hormone Secretagogues", Acta Phys.-Chim. Sinica, 1997, 13, 1090-1096.

67. Wang, R.; Fu, Y.; Lai, L.* "A New Method for Calculating Partition Coefficients of Organic Compounds", Acta Phys.-Chim. Sinica, 1997, 13, 1-4.

68. Luo, Z.; Wang, R.; Lai, L.* "RASSE: A new Method for Structure-Based Drug Design", J. Chem. Inf. Comput. Sci., 1996, 36, 1187-1194.

69. Lai, L.*; Wang, R.; Tang, Y. "A New Model for Calculating logP for Organic Compounds", Acta Phys.-Chim. Sinica, 1994, 10, 963-965.


发表综述论文清单:
1. Wang, Y.; Li, J.; Wang, R.* "Computational Approaches to Estimate Octanol-Water Partition Coefficient and Water Solubility of Organic Compounds", Acta Phys.-Chim. Sinica (物理化学学报), 2010,26, 1742-1754

2. Li, Y.; Wang, R.* “Theoretical approaches to the prediction of the biological targets of small-molecular compounds based on chemogenomic information”, Chinese Bulletin of Life Sciences (生命科学), 2009, 21, 400-407.
发表著作
科研活动

参与会议
合作情况

项目协作单位项目合作单位包括：中国科学院药物研究所、北京大学化学与分子工程学院、开拓者化学、辉瑞公司等等。
指导学生已指导学生

程铁军 博士研究生 070303-有机化学

赵远 博士研究生 070303-有机化学

王艳玲 硕士研究生 070303-有机化学

李勋 博士研究生 070303-有机化学

张兴龙 博士研究生 070303-有机化学

林赋 博士研究生 070303-有机化学

李嫣 博士研究生 070303-有机化学

李佳杰 硕士研究生 070303-有机化学

周炳城 博士研究生 070303-有机化学

现指导学生

石志敏 博士研究生 070303-有机化学

周天韡 硕士研究生 070303-有机化学

徐耀春 硕士研究生 070303-有机化学

杨成文 博士研究生 070303-有机化学

专利与奖励

奖励信息 （1） SCOPUS“青年科学之星”，二等奖，其他级，2010
（2） 药明康德“生命化学研究奖”，三等奖，其他级，2010
（3） 明治乳业生命科学奖，三等奖，其他级，2009
（4） Eli Lilly公司亚洲优秀，其他级，2009
（5） 中国药学会-施维雅青年药物化学，一等奖，研究所（学校）级，2009
（6） 上海市科委“浦江人才”奖，一等奖，市地级，2006


专利成果 （1） 一种噻唑联吡唑酮类化合物及其作为Bcl-2家族蛋白拮抗剂的应用，发明，2009，第1作者，专利号：CN **A
（2） 一种噻唑并[3,2-a]嘧啶类化合物及其作为Bcl-2家族蛋白拮抗剂的应用，发明，2008，第1作者，专利号：CN **A
（3） 2-芳基-6-芳基’-葡萄糖苷类化合物及其制备方法与应用，发明，2009，第1作者，专利号：CN **A