发表论文总览

 

 

 

1. 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., 2018, in press. DOI：10.1021/acs.jcim.8b00545. [Full Text]

 

2. Yan Li, Minyi Su, Zhihai Liu, Jie Li, Jie Liu, Li Han, Renxiao Wang *, "Assessing Protein-Ligand Interaction Scoring Functions with the CASF-2013 Benchmark", Nature Protocols, 2018, Vol. 3(4): pp 666-680. [Full Text]

 

3. Li Han, Qifan Yang, Zhihai Liu, Yan Li & Renxiao Wang *, "Development of a new benchmark for assessing the scoring functions applicable to protein–protein interactions", Future Medicinal Chemistry, 2018, Vol. 10(13) DOI: 10.4155/fmc-2017-0261 [Full Text]

 

 

 

 

1. Suqing Zheng, Shaofang Xu, Guitao Wang, Qing Tang, Xiaonan Jiang, Zhanting Li, Yong Xu, Renxiao Wang * and Fu Lin* , "Proposed Hydrogen-Bonding Index of Donor or Acceptor Reflecting Its Intrinsic Contribution to Hydrogen-Bonding Strength", J. Chem. Inf. Model., 2017, 57 (7), pp 1535-1547. DOI: 10.1021/acs.jcim.7b00022 [Full Text]

 

2. Yu Jiang, Fenghui Qian, Junjie Yang, Yingmiao Liu, Feng Dong, Chongmao Xu, Bingbing Sun, Biao Chen, Xiaoshu Xu, Yan Li, Renxiao Wang, Sheng Yang*, "CRISPR-Cpf1 assisted genome editing of Corynebacterium glutamicum", Nature Communications, 2017, 8: 15179. doi:10.1038/ncomms15179 [Full Text]

 

3. Liu, Zhihai; Su, Minyi; Han, Li; Liu, Jie; Yang, Qifan; Li, Yan; Wang, Renxiao *, "Forging the Basis for Developing Protein–Ligand Interaction Scoring Functions", Accounts of Chemical Research, 2017, 50 (2): pp 302-309. [Full Text]

 

4. Liu, Jie; Su, Minyi; Liu, Zhihai; Li, Jie; Li, Yan; Wang, Renxiao *, "Enhance the Performance of Current Scoring Functions with the Aid of 3D Protein-Ligand Interaction Fingerprints", BMC Bioinformatics., 2017, 18:343. [Full Text]

 

 

 

 

 

1. Yan Li, Zhixiong Zhao, Zhihai Liu and Renxiao Wang *, "AutoT&T v2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization", J. Chem. Inf. Model., 2016, 56(2), pp: 435-453. [Full Text]

 

2. Mi Zhou, Qing Li and Renxiao Wang *, "Current Experimental Methods for Characterizing Protein–Protein Interactions", ChemMedChem, 2016, 11(8), pp: 738-756. [Full Text]

 

3. Li, Y.-F.; Yu, B.; Wang, R.-X. *, "Efficient synthesis of rottlerin and its two subunits", Tetrahedron Lett., 2016, 57, 1856-1859. [Full Text]

 

4. 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. [Full Text]

 

5. Chen, S.-G.; Zhao, Z.-X.; Jiang, X. N.; Wang, L.; Zhou, T.-Y.; Lu, C.; Zhao, X.;* Jiang, X.-K.; Ma, Y.-G.; Wang, R.-X.;* Li, Z.-T.*, "Temperature-Responsive Chiral (A)6B Supramolecular Cages Based on Conformational Preferences", Chem. Asian J., 2016, 11(4), 465-469. [Full Text]

 

6. Xu, X.-S.; Chen, J.; Wang, Q.-Z.; Duan, C. L.; Li, Y.; Wang, R.-X.; Yang, S., "Mutagenesis of Key Residues in the Binding Center of l-Aspartate-b-Semialdehyde Dehydrogenase from Escherichia coli Enhances Utilization of the Cofactor NAD(H)", ChemBioChem, 2016, 17(1), 56-64. [Full Text]

 

7. Chen, W.-Q.; Li, Y.; Li, J.; Wu, L.; Li, Y.; Wang, R.-X.; Deng, Z.-X.; Zhou, J.-H., "An unusual UMP C-5 methylase in nucleoside antibiotic polyoxin biosynthesis", Protein & Cell, 2016, 7(9), 673-683. [Full Text]

 

8. Li, S.; Shen, Q.-C.; Su, M.-Y.; Liu, X.-Y.; Lu, S.-Y.; Chen, Z.-J.; Wang, R.-X.; Zhang, J., "Alloscore: a method for predicting allosteric ligand-protein interactions", Bioinformatics, 2016, 32(10), 1574-1576. [Full Text]

 

9. Wang, X.-F.; Zhang, C.; Yan, X.-M.; Lan, B.; Wang, J.-Y.; Wei, C.-Y.; Cao, X.-X.; Wang, R.-X.; Zhou, T.; Zhou, M.; Liu, Q.-L.; Jiang, B.; Jiang, P.-F.; Kesari, S.; Lin, X.-J.; Guo, F., "A Novel Bioavailable BH3 Mimetic Efficiently Inhibits Colon Cancer via Cascade Effects of Mitochondria", Clinical Cancer Res., 2016, 22(6), 1445-1458. [Full Text]

 

10. Qing Li, Mi Zhou, Renxiao Wang*, "Small-Molecule Regulators of Autophagy as Potential Anti-cancer Therapy", Book chapter in Targeting Autophagy in Cancer Therapy, 2016, pp. 39-58. ISBN 978-3-319-42738-6, Springer. ed. Prof. Jin-Ming Yang. [Full Text]

 

 

 

1. Zhihai Liu, Yan Li, Li Han, Jie Li, Jie Liu, Zhixiong Zhao, Wei Nie, Yuchen Liu and Renxiao Wang *, "PDB-wide Collection of Binding Data: Current Status of the PDBbind Database ", Bioinformatics, 2015, 31 (3): 405-412. [Full Text]

 

2. Jie Liu and Renxiao Wang *, "Classification of Current Scoring Functions", J. Chem. Inf. Model. 2015,  55, 475-482. [Full Text]

 

3. Yang-Feng Li, Biao Yu, Jian-Song Sun, Renxiao Wang *, "Efficient synthesis of baicalin and its analogs", Tetrahedron Letters. 2015,  56 (24), 3816-3819. [Full Text]

 

4. Zhihai Liu, Jie Li, Jie Liu, Yuchen Liu, Wei Nie, Han Li, Yan Li and Renxiao Wang *, "Cross-Mapping of Protein-Ligand Binding Data between ChEMBL and PDBbind", Molecular Informatics, 2015, 34 (8): 568-576. [Full Text]

 

5. Zhihai Liu, Jie Li, Li Han, Yan Li, Jie Liu, Wei Nie, Yuchen Liu and Renxiao Wang *, "Open access databases in the field of drug discovery ", Scientia Sinica Chimica, 2015, Vol. 45 (8): 765-776. [Full Text]

 

6. Zhihai Liu, Jie Li, Li Han, Yan Li * and Renxiao Wang *, "Construction of Evaluation System for Drug-Target Scoring Functions", Scientia Sinica Chimica, 2015, 45(9): 949-960. [Full Text]

 

 

 

 

1. Dr. Chengwen Yang, Sha Chen, Mi Zhou, Dr. Yan Li, Yangfeng Li, Zhengxi Zhang, Dr. Zhen Liu, Dr. Qian Ba, Dr. Jingquan Li, Prof. Hui Wang, Prof. Xiaomei Yang,*, Prof. Dawei Ma,* and Prof. Renxiao Wang *, "Development of 3-Phenyl-N-(2-(3-phenylureido)ethyl)-thiophene-2-sulfonamide Compounds as Inhibitors of Antiapoptotic Bcl-2 Family Proteins ", ChemMedChem, 2014, 9 (7), pp 1436-1452. [Full Text]

 

2. Li, Yan; Liu, Zhihai; Li, Jie; Han, Li; Liu, Jie; Zhao, Zhi-Xiong; Wang, Renxiao *, "Comparative Assessment of Scoring Functions on an Updated Benchmark: I. Compilation of the Test Set", J. Chem. Inf. Model.. 2014, 54 (6), pp 1700-1716. [Full Text]

 

3. Li, Yan; Han, Li; Liu, Zhihai; Wang, Renxiao *, "Comparative Assessment of Scoring Functions on an Updated Benchmark: II. Evaluation Methods and General Results", J. Chem. Inf. Model.2014, 54 (6), pp 1717-1736. [Full Text]

 

4. Li-Ping Bai, Jie Liu, Li Han, Hing-Man Ho, Wang, Renxiao and Zhi-Hong Jiang *, "Mass spectrometric studies on effects of counter ions of TMPyP4 on binding to human telomeric DNA and RNA G-quadruplexes", Anal Bioanal Chem.2014, 406(22): 5455-5463. [Full Text]

 

 

 

 

1. Yan Li, Zhihai Liu, Li Han, Chengke Li, Renxiao Wang *, "Mining the Characteristic Interaction Patterns on Protein–Protein Binding Interfaces", J. Chem. Inf. Model., 2013, Vol. 53 (9), pp 2437-2447. [Full Text]

 

2. Xiao Ding, Yan Li, Li Lv, Mi Zhou, Li Han, Zhengxi Zhang, Qian Ba, Jingquan Li, Hui Wang, Hong Liu, Renxiao Wang *, "De Novo Design, Synthesis and Evaluation of Benzylpiperazine Derivatives as Highly Selective Binders of Mcl-1", ChemMedChem. 2013, Vol. 8, pp. 1986-2014. [Full Text]

 

3. Renxiao Wang *, Special Issue of "Medicinal Chemistry", CHINESE JOURNAL OF CHEMISTRY. 2013, Vol. 31, pp. 1115. [Full Text]

 

4. Shicheng Shi, Li Han, Mi Zhou, Yangfeng Li, Zhen Liu, Biao Yu, Renxiao Wang *, "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", CHINESE JOURNAL OF CHEMISTRY. 2013, Vol. 31, pp. 1133-1138. [Full Text]

 

5. Li Han, Renxiao Wang *, "Rise of the Selective Inhibitors of Anti-Apoptotic Bcl-2 Family Proteins", ChemMedChem. 2013, Vol. 8, pp. 1437-1440. [Full Text]

 

6. Zhixiong Zhao, Zhengxi Zhang, Yan Li, Mi Zhou, Xun Li, Biao Yu, Renxiao Wang *, "Probing the Key Interactions between Human Atg5 and Atg16 Proteins: A Prospective Application of Molecular Modeling", ChemMedChem. 2013, Vol. 8, pp. 1270-1275. [Full Text]

 

7. Yaochun Xu, Mi Zhou, Yan Li, Chengke Li, Zhengxi Zhang, Biao Yu, Renxiao Wang *, "Characterization of the Stereochemical Structures of 2H- Thiazolo[3,2-a]pyrimidine Compounds and Their Binding Affinities for Anti-apoptotic Bcl-2 Family Proteins", ChemMedChem. 2013, Vol. 8, pp. 1345-1352. [Full Text]

 

8. Mi Zhou, Renxiao Wang *, "Small-Molecule Regulators of Autophagy and Their Potential Therapeutic Applications", ChemMedChem. 2013, Vol. 8, pp. 694-707. [Full Text]

 

 

 

 

1. Zhimin Shi, Yan Li, Zhihai Liu, Jun Mi, Renxiao Wang* "Theoretical Analysis of Fas Ligand-Induced Apoptosis with an Ordinary Differential Equation Model", Molecular Informatics. 2012, Vol. 31, pp. 793-807. [Full Text]

 

2. Duan Bao-Gen, Li Yan, Li Jie, Cheng Tie-Jun, Renxiao Wang * "An Empirical Additive Model for Aqueous Solubility Computation: Success and Limitations", Acta Phys.-Chim. Sin. . 2012, Vol. 28(10), pp. 2249-2257. [Full Text]

 

3. Hui Xu, Wei Huang, Qing-Li He, Zhi-Xiong Zhao, Feng Zhang, Renxiao Wang, Jingwu Kang, Gong-Li Tang,* "Self-Resistance to an Antitumor Antibiotic: A DNA Glycosylase Triggers the Base-Excision Repair System in Yatakemycin Biosynthesis", Angew. Chem.-Int. Edit.. 2012, Volume 51(42), pages 10532-10536. [Full Text]

 

4. Xianwei Mi, Yan Wang, Lili Zhua, Renxiao Wang;, Ran Hong*; "Enantioselective Synthesis of (-)-Stemoamide", Synthesis. 2012, Volume 44, Issue 22, pages 3432-3440. [Full Text]

 

 

 

 

1. Yan Li, Yuan Zhao, Zhihai Liu, Renxiao Wang* "Automatic Tailoring and Transplanting: A Practical Method that Makes Virtual Screening More Useful", J. Chem. Inf. Model. 2011, 51 (6), pp 1474-1491. [Full Text]

 

2. Bingcheng Zhou, Xun Li, Yan Li, Yaochun Xu, Zhengxi Zhang, Mi Zhou, Xinglong Zhang, Zhen Liu, Jiahai Zhou, Chunyang Cao, Biao Yu, Renxiao Wang* "Discovery and Development of Thiazolo[3,2-a]pyrimidinone Derivatives as General Inhibitors of Bcl-2 Family Proteins", Chem. Med. Chem.. 2011, Vol. 6, Issue 5, pp. 904-921. [Full Text]

 

3. Ya Zhang, Fu Lin, Xiaodong Deng, Renxiao Wang* , Deyong Ye, "Molecular Modeling of the Three-Dimensional Structure of Human Sphingomyelin Synthase", Chinese Journal of Chemistry. 2011, Volume 29, Issue 8, pages 1567-1575. [Full Text]

 

4. Lou, JP; Liu, Z; Li, Y; Zhou, M; Zhang, ZX; Zheng, S; Wang, RX;* Li, J; "Synthesis and anti-tumor activities of N "-benzylidene-2-(4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)acetohydrazone derivatives", Bioorganic & Medicinal Chemistry Letters. 2011, Volume 21, Issue 22, pages 6662-6666. [Full Text]

 

 

 

 

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. [Full Text]

 

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

 

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. [Full Text]

 

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. [Full Text]

 

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. [Full Text]

 

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. [Full Text]

 

7. Lin, F.; Wang, R. X.* "Hemolytic Mechanism of Dioscin Proposed by Molecular Dynamics Simulations", J. Mol. Model. 2010, 16, 107-118. [Full Text]

 

8. Zheng, F.; Lin, F.; Wang, R. X.;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. [Full Text]

 

 

 

 

 

1. Cheng, T.; Li, X.; Li, Y.; Liu, Z.; Wang, R. X.* "Comparative Assessment of Scoring Functions on a Diverse Test Set", J. Chem. Inf. Model. 2009, 49, 1079-1093. [Full Text]

 

2. Zhang, X.; Li, X.; Wang, R. X.* "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) [Full Text]

 

3. Li, Y.; Zhou, B.; Wang, R. X.* "Rational Design of Tamiflu Derivatives Targeting at the Open Conformation of Neuraminidase Subtype 1", J. Mol. Graph. Model. 2009, 28, 203-219. [Full Text]

 

4. Li, X.; Wang, R. X.* "Automatic Identification of Antibodies in the Protein Data Bank", Chinese Journal of Chemistry. 2009, 27, 23-28. [Full Text]

 

5. Li, Y.; Wang, R. X.* "Theoretical approaches to the prediction of the biological targets of small-molecular compounds based on chemogenomic information", Chinese Bulletin of Life Sciences. 2009, 21, 400-407. [Full Text]

 

6. 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 donorCacceptor interacion", Tetrahedron. 2009, 65, 7718-7729. [Full Text]

 

7. 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", Tetrahedron. 2009, 9, 4778-4783. [Full Text]

 

 

 

 

 

 

1. Liu, Z. G.; Wang, G. T.; Li, Z. T.; Wang, R. X.* "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. [Full Text]

 

2. Lin, F.; Wang, R. X.* "Molecular modeling of the three-dimensional structure of GLP-1R and its interactions with several agonists", J. Mol. Model. 2008, 15, 53-65. [Full Text]

 

3. 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. [Full Text]

 

4. Yeang, C.; Varshney, S.; Wang, R. X.; 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. [Full Text]

 

 

 

 

 

 

1. 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. [Full Text]

 

2. Zhao, Y.; Cheng, T.; Wang, R.* "Automatic Perception of Organic Molecules Based on Essential Structural Information", J. Chem. Inf. Model. 2007, 47, 1379-1385. [Full Text]

 

3. 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. [Full Text]

 

4. 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. [Full Text]

 

5. Li, C.; Wang, G.; Yi, H.; Jiang, X.; Li, Z.*; Wang, R. X.* "Diastereomeric Recognition of Chiral Foldamer Receptors for Chiral Glucoses", Org. Lett. 2007, 9, 1797-1800. [Full Text]

 

6. 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. [Full Text]

 

 

 

 

 

 

1. 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. [Full Text]

 

2. 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. [Full Text]

 

3. 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. [Full Text]