1989年—1994年，北京大學(xué)化學(xué)與分子工程學(xué)院，物理化學(xué)專業(yè)，理學(xué)學(xué)士

1994年—1999年，北京大學(xué)化學(xué)與分子工程學(xué)院，物理化學(xué)專業(yè)，理學(xué)博士

1999年—2000年，美國加州大學(xué)洛杉磯分校化學(xué)系，博士后

2000年—2001年，美國喬治敦大學(xué)醫(yī)學(xué)院，博士后

2001年—2005年，美國密歇根大學(xué)醫(yī)學(xué)院，Research Investigator

2005年—2019年，中國科學(xué)院上海有機化學(xué)研究所，生命有機化學(xué)國家重點實驗室，研究員

2020年至今，復(fù)旦大學(xué)藥學(xué)院，教授

先后獲得藥明康德“生命化學(xué)研究獎”、中國化學(xué)會“青年計算化學(xué)家獎”、中國藥學(xué)會“施維雅青年藥物化學(xué)家”等多項國內(nèi)知名獎項，并于2012年獲得國際化學(xué)信息學(xué)會“Corwin Hansch Award”，系中國科學(xué)家首次獲得這一國際獎項。目前擔任中國化學(xué)會計算機化學(xué)專業(yè)委員會副主任委員、生物物理化學(xué)專業(yè)委員會副主任委員、化學(xué)生物學(xué)專業(yè)委員會委員以及上海市藥學(xué)會藥物化學(xué)專業(yè)委員會委員。受邀擔任美國化學(xué)會Journal of Chemical Information and Modeling雜志副主編以及ChemMedChem、Molecular Informatics、《中國藥學(xué)》等國內(nèi)外多家刊物編委。2017年獲得國家自然科學(xué)基金委醫(yī)學(xué)部國家杰出青年科學(xué)基金項目資助。

藥物分子設(shè)計新理論、新計算方法的研究和開發(fā)；

運用分子模擬技術(shù)研究重要生物大分子體系或活性小分子化合物的作用機制；

運用分子設(shè)計技術(shù)，針對新靶標發(fā)現(xiàn)和優(yōu)化先導(dǎo)化合物，發(fā)展創(chuàng)新藥物。

擅長發(fā)展分子靶向藥物設(shè)計的新理論、新方法，為藥物研發(fā)提供更好的工具。代表性成果有對蛋白-配體相互作用打分函數(shù)的研究、蛋白-配體復(fù)合物數(shù)據(jù)庫、配體分子的自動設(shè)計方法等。所發(fā)展的藥物設(shè)計軟件在60多個國家擁有6500余名注冊用戶。同時，注重在實踐中應(yīng)用藥物設(shè)計技術(shù)，選擇Bcl-2家族等蛋白-蛋白作用體系作為靶標，成功獲得了若干類抗腫瘤活性先導(dǎo)化合物。已發(fā)表SCI索引論文130余篇，SCI他人引用總數(shù)超過6000次（H指數(shù)為34），并獲得國家發(fā)明專利授權(quán)和軟件著作權(quán)30項。

1. Li, Y.;* Sun, Y. P.; Song, Y. P.; Dai, D. C.; Zhao, Z. X.; Zhang, Q.; Zhong, W. G.; Hu, L. Y.; Ma, Y. L.; Li, X.;*Wang, R. X.*“Fragment-Based Computational Method for Designing GPCR Ligands”.J. Chem. Inf. Model.(ASAP)

2. Yang, Q. F.; Su, M. Y.; Li, Y.;Wang, R. X.*“Revisiting the Relationship Between Correlation Coefficient, Confidence Level, and Sample Size”,J. Chem. Inf. Model.(ASAP)

3. Su, M. Y.; Yang, Q. F.; Du, Y.; Feng, G. Q.; Liu, Z. H.; Li, Y.;*Wang, R. X.*“Comparative Assessment of Scoring Functions: The CASF-2016 Update”,J. Chem. Inf. Model.2019, 59, 895?913 (cover story)

4. Li, Y.; Su, M. Y.; Liu, Z. H.; Li, J.; Liu, J.; Han, Li.;Wang, R. X.*"Assessing Protein-Ligand Interaction Scoring Functions with the CASF-2013 Benchmark",Nat. Protocol,2018, 13, 666-680.

5. Wong, K. W.; Qu, Y.-Q.; Gordillo-Martinez, F.; Law, Y. K.; Han, Y.; Wu, A.-G.; Zeng, W.; Lam, W. K.; Ho, C.; Mok, S. W.; He, H.-Q.;Wang, R. X.*, "2-aminoethoxy diphenylborane (2-APB) sensitizes anti-tumor effect of bortezomib (BZM) via suppression of calcium-mediated autophagy",Cell Death & Disease,2018, 9, 361.

6. Liu, Z. H.; Su, M. Y.; Han, Li.; Liu, J.; Yang, Q. F.; Li, Y.;*Wang, R. X.*" Forging the Basis for Developing Protein?Ligand Interaction Scoring Functions",Acc. Chem. Res.2017, 50(2), 302u2013309.

7. Zheng, S. Q.; Xu, S. F.; Wang, G. T.; Tang, Q.; Jiang, X. N.; Li, Z. T.; Xu, Y.;Wang, R. X.*, Lin, F.* "Proposed Hydrogen-Bonding Index of Donor or Acceptor Reflecting Its Intrinsic Contribution to Hydrogen-Bonding Strength",J. Chem. Inf. Model.2017, 57(7), 1535u20131547.

8. Liu, J.; Liu, Z. H.; Li, J.; Li, Y.;Wang, R. X.*"Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints",BMC Bioinformatics,2017, 18, 343-364.

9. Li, Y.; Zhao, Z. X.; Liu, Z. H.;Wang, R. X.*"AutoT&T v.2: An Efficient and Versatile Tool for Lead Struc-ture Generation and Optimization",J. Chem. Inf. Model.,2016, 56(2), 435u2013453.

10. Zhou, M.; Li, Q.;Wang, R.-X.* "Current Experimental Methods for Characterizing Protein-Protein Interactions",ChemMedChem,2016, 11(8), 738-756.

11. Li, Y.-F.; Yu, B.;Wang, R.-X.*, "Efficient synthesis of rottlerin and its two subunits",Tetrahedron Lett.2016, 57, 1856u20131859.

12. Xu, M.; Liu, C.; Zhou, M.; Li, Q.;Wang, R. X.*; Kang, J. W.*, “Screening of Small-Molecule Inhibitors of Proteinu2013Protein Interaction with Capillary Electrophoresis Frontal Analysis”,Anal. Chem.,2016, 88(16), 8050-8057.

13. 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.

14. Liu, J.;Wang, R.-X.*"Classification of Current Scoring Functions",J. Chem. Inf. Model.2015, 55(3),475u2013482.

15. 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), 568u2013576.

16. 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, 6173u20136184.

17. Li, Y.-F.; Yu, B.; Sun, J.-S.;Wang, R.-X.*"Efficient synthesis of baicalin and its analogs",Tetrahedron Lett.,2015, 56(24), 3816u20133819.

18. 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), 1700u20131716.

19. 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), 1717u20131736.

20. 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 Anti-apoptotic Bcl-2 Family Proteins",ChemMedChem,2014, 9(7), 1436u20131452.

21. 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.

22. 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.

23. 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.

24. Han, L.;Wang, R.*, "Rise of the Selective Inhibitors of Anti-Apoptotic Bcl-2 Family Proteins",ChemMedChem,2013, 8(9), 1437-1440.

25. 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 u2013 1275. (back cover)

26. 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 u2013 1352.

27. Zhou, M.;Wang, R. X.*"Small-Molecule Regulators of Autophagy and Their Potential Therapeutic Applications",ChemMedChem,2013, 8, 694-707.

28. Shi, S.; Han, L.; Zhou, M.; Li, Y.; Liu, Z.; Yu, B.;Wang, R. X.*, "Synthesis of 4-(2-Phenylhydrazono)-1-(4-phenylthiazol-2-yl)-1H-pyrazol-5(4H)-one Compounds and Characterization of Their Affinities to Anti-apoptotic Bcl-2 Family Proteins",Chin. J. Chem.2013, 31, 1133-1138

29. 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.

30. 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, 1474u20131491.

31. 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, 904u2013921.

32. 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, 6662u20136666.

33. Zhang, Y.; Lin, F.; Deng, X.-D.,Wang, R.-X.*, Ye, D.-Y.*, "Molecular Modeling of the Three-Dimensional Structure of Human Sphingomyelin Synthase",Chinese J. Chem.2011, 29, 1567-1575.

34. 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.

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

36. 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.

37. 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.

38. 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.

39. 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.

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

41. 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.

42. 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)

43. 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.

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