Faculty

Wang Renxiao

medicinal chemistry, researcher, doctoral supervisor Distinguished Research Fellow, School of Pharmacy; Medicinal Chemistry

Educational experience

1989.09 – 1994.07 School of Chemistry and Molecular Engineering, Peking University, Major in Physical Chemistry, Bachelor of Science 1994.09 – 1999.07 School of Chemistry and Molecular Engineering, Peking University, Major in Physical Chemistry, Doctor of Science

1999.09 – 2000.08 Department of Chemistry, University of California, Los Angeles, postdoctoral fellow

2000.09 – 2001.08 Georgetown University School of Medicine, Postdoctoral Fellow

work experience

2001.09-2005.07 University of Michigan School of Medicine, Research Investigator2005.08-2019.12 Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, State Key Laboratory of Organic Chemistry for Life, researcher

2020.01 – present Fudan University School of Pharmacy, Distinguished Researcher

Awards and Honors

He has successively won many well-known domestic awards such as the "Life Chemistry Research Award" from WuXi AppTec, the "Young Computational Chemist Award" from the Chinese Chemical Society, and the "Servier Young Medicinal Chemist" from the Chinese Pharmaceutical Association. In 2012, he was awarded the International Chemical Information Society "Corwin Hansch Award", the first Chinese scientists won this international award. Currently, he is the vice chairman of the Computer Chemistry Professional Committee of the Chinese Chemical Society, the vice chairman of the Biophysical Chemistry Professional Committee, a member of the Chemical Biology Professional Committee, and a member of the Shanghai Pharmaceutical Association Medicinal Chemistry Professional Committee. Invited to serve as editorial board members of many domestic and foreign publications such as J. Chem. Inf. Model., ChemMedChem, Molecular Informatics, etc. In 2017, he was funded by the "National Outstanding Youth" Science Fund Project of the Ministry of Medicine of the National Natural Science Foundation of China.

research direction

1. Research and develop new theories and methods for molecularly targeted drug design. 2. Use molecular simulation technology to study the mechanism of action of important biological macromolecular systems or active small molecular compounds.

3. Use molecular design technology to discover and optimize lead compounds for new targets and develop innovative drugs.

scientific research

He is good at developing new theories and methods for molecularly targeted drug design. His representative achievements include the study of protein-ligand interaction scoring function, protein-ligand complex database, and automatic design methods for ligand molecules. The drug design software developed has more than 12,000 registered users in more than 70 countries, many of whom are from internationally renowned universities, research institutes, and large pharmaceutical companies. It has formed a wide range of international influence and has been successfully used by others for more than 1,400 times. At the same time, by applying drug design technology in practice, Bcl-2 family and other protein-protein interaction systems were selected as targets, and several types of anti-tumor active lead compounds were successfully obtained. In his academic career, he has published more than 140 SCI indexed papers, cited by Google more than 13,400 times (H index is 46), and has obtained more than 40 national invention patent authorizations and software copyrights.

Representative papers in the past 10 years

(1) Feng, GQ; Zhang, XY; Li, Y.; Wang, RX* “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, QF; Qiu, XX; Zhang, XZ; Yu, YT; Li, N.; Wei, X.; Feng, GQ; Li, Y.; Zhao, YX*; Wang, RX* “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, RX* “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, YD; Holloway, M. K,; Wang, RX* “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, YP; Song, YP; Dai, DC; Zhao, ZX; Zhang, Q .; RX* “Fragment-Based Computational Method for Designing GPCR Ligands”, J. Chem. Inf. Model. 2020 , 60(9), 4339−4349.

(8) Su, MY; Feng, GQ; Liu, ZH; Li, Y.; Wang, RX* “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, YC; Zhou, M.; Li, Y.;* Guo, C.*; Wang, RX* , “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, WP*; Wang, RX* “New Trends in Virtual Screening” (Editorial), J. Chem. Inf. Model. 2020 , 60(9), 4109−4111.

(11) Yang, QF; Su, MY; Li, Y.; Wang, RX* “Revisiting the Relationship Between Correlation Coefficient, Confidence Level, and Sample Size”, J. Chem. Inf. Model. 2019 , 59(11) , 4602-4612.

(12) Su, MY; Yang, QF; Du, Y.; Feng, GQ; Liu, ZH; Li, Y.;* Wang, RX* “Comparative Assessment of Scoring Functions: The CASF-2016 Update”, J. Chem. Inf. Model. 2019 , 59, 895−913.

(13) Li, Y.; Su, MY; Liu, ZH; Li, J.; Liu, J.; Han, Li.; Wang, RX* 'Assessing Protein-Ligand Interaction Scoring Functions with the CASF-2013 Benchmark' , Nat. Protocol, 2018 , 13, 666-680.

(14) Wong, KW; Qu, Y.-Q.; Gordillo-Martinez, F.; Law, YK; Han, Y.; Wu, A.-G.; C.; Mok, SW; He, H.-Q.; Wang, RX* , '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, ZH; Su, MY; Han, Li.; Liu, J.; Yang, QF; Li, Y.;* Wang, RX* ' Forging the Basis for Developing Protein ? . Chem. Res. 2017 , 50(2), 302–309.

(16) Zheng, SQ; Xu, SF; Wang, GT; Tang, Q.; Jiang, XN; Li, ZT ; Donor or Acceptor Reflecting Its Intrinsic Contribution to Hydrogen-Bonding Strength', J. Chem. Inf. Model. 2017 , 57(7), 1535–1547.

(17) Liu, J.; Liu, ZH; Li, J.; Li, Y.; Wang, RX* '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, ZX; Liu, ZH; Wang, RX* '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, RX* ; Kang, JW*, “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.; .; 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, ZH; Li, J.; Liu, J.; Liu, YC; Nie, W.; Han, L .; -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, TB; Zhou, L.; , 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, ZH; Han, L.; Li, J.; Liu, J.; Zhao, ZX; Li, CK; Wang, RX* '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, ZH; Wang, RX* , '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, CW; Chen, S.; Zhou, M.; Li, Y.; Li, YF; Zhang, ZX; Liu, Z.; , XM*, Ma, DW*, Wang, RX* , '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.; ; Wang, RX* ; Ye, DY* '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.; 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 Modeling', 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, RX* '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, RX* , '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, ZM; Li, Y.; Liu, ZH; Mi, J.; Wang, RX* '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.; .; 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.