人才队伍

(1) Feng, G. Q.; Zhang, X. Y.; Li, Y.;Wang, R. X.*“Analysis of the Binding Sites on BAX and the Mechanism of BAX Activators Through Extensive Molecular Dynamics Simulations”,J. Chem. Inf. Model.(ASAP) DOI: 10.1021/acs.jcim.0c01420

(2) Yang, Q. F.; Qiu, X. X.; Zhang, X. Z.; Yu, Y. T.; Li, N.; Wei, X.; Feng, G. Q.; Li, Y.; Zhao, Y. X.*;Wang, R. X.*“Optimization of Beclin 1-Targeting Stapled Peptides by Staple Scanning Leads to Enhanced Antiproliferative Potency in Cancer Cells”,J. Med. Chem.2021, 64(18), 13475–13486.

(3) Li, Y.; Fan, W. J.; Gong, Q. N.; Tian, J.; Zhou, M.; Li, Q.; Uwituze, L. B.; Zhang, Z. C.*; Hong, R.*;Wang, R. X.*“Structure-Based Optimization of 3-phenyl-N-(2-(3-phenylureido)ethyl)thiophene-2-sulfonamide Derivatives as Selective Mcl-1 Inhibitors”,J. Med. Chem.2021, 64(14),10260-10285.

(4)Wang, R. X.;*Zhou, M; Ma, HL; Qiao, YB; Li, QS.* “The Role of Chronic Inflammation in Various Diseases and Anti-inflammatory Therapies Containing Natural Products”.ChemMedChem,2021, 16(10), 1576-1592.

(5) Du, Y.;Wang, R. X.*“Revealing the Unbinding Kinetics and Mechanism of Type I and Type II Protein Kinase Inhibitors by Local-Scaled Molecular Dynamic Simulations”,J. Chem. Theory Comput.2020, 16(10), 6620−6632.

(6) Li, Y.; * Gao, Y. D.; Holloway, M. K,;Wang, R. X.*“Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function Formulation”,J. Chem. Inf. Model.,2020, 60(9), 4359−4375.

(7) 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.2020, 60(9), 4339−4349.

(8) Su, M. Y.; Feng, G. Q.; Liu, Z. H.; Li, Y.;Wang, R. X.*“Tapping on the Black Box: How is the Scoring Power of a Machine-Learning Scoring Function Depended on the Training Set?”,J. Chem. Inf. Model.2020, 60(3), 1122-1136.

(9) Li, Q.;# An, R.;#, Xu, Y. C.; Zhou, M.; Li, Y.;* Guo, C.*;Wang, R. X.*, “Synthesis of (1,3,4-thiadiazol-2-yl)-acrylamide derivatives as potential antitumor agents against acute leukemia cells”,Bioorg. Med. Chem. Lett.2020, 30(10), 127114.

(10) Walters, W. P.*;Wang, R. X.*“New Trends in Virtual Screening” (Editorial),J. Chem. Inf. Model.2020, 60(9), 4109−4111.

(11) 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.2019, 59(11), 4602-4612.

(12) 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.

(13) 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.

(14) 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.

(15) 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.

(16) 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.

(17) 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.

(18) 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.

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

(20) Li, Y.-F.; Yu, B.;Wang, R.-X.*, 'Efficient synthesis of rottlerin and its two subunits',Tetrahedron Lett.2016, 57, 1856–1859.

(21) 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.

(22) 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.

(23) Liu, J.;Wang, R.-X.*'Classification of Current Scoring Functions',J. Chem. Inf. Model.2015, 55(3),475–482.

(24) 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.

(25) 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.

(26) 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.

(27) 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.

(28) 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.

(29) 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.

(30) 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.

(31) 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.

(32) 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.

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

(34) 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)

(35) 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.

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

(37) 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

(38) 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.

(39) 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.

(40) 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.

(41) 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.

(42) 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.