主要成就
{"awards": "
学术生涯已发表SCI索引论文120余篇，SCI他人引用总数超过6000次（H指数为34），并获得国家发明专利授权和软件著作权30项。近年来曾先后获得药明康德“生命化学研究奖”、中国化学会“青年计算化学家奖”、中国药学会“施维雅青年药物化学家”等多项国内知名奖项，并于2012年获得国际化学信息学会“Corwin Hansch Award”，系中国科学家首次获得国际药物分子设计领域中的这一知名奖项。目前担任中国化学会化学生物学专业委员会委员、计算机化学专业委员会委员、生物物理化学专业委员会委员以及上海市药学会药物化学专业委员会委员。受邀担任美国化学会Journal of Chemical Information and Modeling杂志副主编以及ChemMedChem、Molecular Informatics、《中国药学》等国内外多家刊物编委。2017年获得国家自然科学基金委医学部“国家杰出青年”科学基金项目资助。
", "lunzhu": "
(1) 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. (2) 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. (3) 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), 302–309. (4) 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), 1535–1547. (5) 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. (6) 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), 435–453. (7) Zhou, M.; Li, Q.; Wang, R.-X.* "Current Experimental Methods for Characterizing Protein-Protein Interactions", ChemMedChem, 2016, 11(8), 738-756. (8) Li, Y.-F.; Yu, B.; Wang, R.-X.*, "Efficient synthesis of rottlerin and its two subunits", Tetrahedron Lett. 2016, 57, 1856–1859. (9) Xu, M.; Liu, C.; Zhou, M.; Li, Q.; Wang, R. X.*; Kang, J. W.*, “Screening of Small-Molecule Inhibitors of Protein–Protein Interaction with Capillary Electrophoresis Frontal Analysis”, Anal. Chem., 2016, 88(16), 8050-8057. (10) 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. (11) Liu, J.; Wang, R.-X.* "Classification of Current Scoring Functions", J. Chem. Inf. Model. 2015, 55(3),475–482. (12) 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. (13) 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. (14) 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. (15) 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. (16) 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. (17) 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), 1436–1452. (18) 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. (19) 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. (20) 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. (21) Han, L.; Wang, R.*, "Rise of the Selective Inhibitors of Anti-Apoptotic Bcl-2 Family Proteins", ChemMedChem, 2013, 8(9), 1437-1440. (22) 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) (23) 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. (24) Zhou, M.; Wang, R. X.* "Small-Molecule Regulators of Autophagy and Their Potential Therapeutic Applications", ChemMedChem, 2013, 8, 694-707. (25) 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 (26) 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. (27) 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. (28) 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. (29) 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. (30) 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. (31) 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. (32) Lin, F.; Wang, R.*, “Systematic Derivation of AMBER Force Field Parameters Applicable to Zinc”, J. Chem. Theory Comput. 2010, 6, 1852-1870. (33) 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. (34) 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. (35) 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. (36) 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. (37) Lin, F.; Wang, R.* “Hemolytic Mechanism of Dioscin Proposed by Molecular Dynamics Simulations”, J. Mol. Model. 2010, 16, 107-118. (38) 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. (39) 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) (40) 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. (41) Li, X.; Wang, R.* “Automatic Identification of Antibodies in the Protein Data Bank”, Chinese Journal of Chemistry, 2009, 27, 23-28. (42) 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. (43) 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. (44) 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. (45) Zhao, Y.; Cheng, T.; Wang, R.* “Automatic Perception of Organic Molecules Based on Essential Structural Information”, J. Chem. Inf. Model. 2007, 47, 1379-1385. (46) 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. (47) 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. (48) Wang, R.; Fang, X.; Lu, Y.; Yang, C.-Y.; Wang, S.* “The PDBbind Database: Methodologies and Updates”, J. Med. Chem. 2005, 48, 4111-4119. (49) 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. (50) 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. (51) Wang, R.; Lu, Y.; Wang, S.* “Comparative Evaluation of Eleven Scoring Functions for Molecular Docking”, J. Med. Chem. 2003, 46, 2287-2303. (52) 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. (53) 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.
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