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Kong Dexin

De-Xin Kong

Title: Professor in Bioinformatics

Academic degree: PhD

E-mail: dxkong@mail.hzau.edu.cn

Research interest: Drug Design and Chemoinformatics

Education Background

09/2002-06/2005 Doctor Candidate, Marine Drug and Food Institute, Ocean University of China, majored in Computer-Aided Drug Design

09/1999-06/2002 Master Candidate, Chemistry Department, Shandong Normal University, majored in Physical Chemistry

09/1995-06/1999  Bachelor, Chemistry Department of Shandong Normal University, majored in Applied Chemistry

Work Experience

01/2015-present Professor in Bioinformatics, College of Informatics, Huazhong Agricultural University

01/2009-12/2014 Associate professor in Bioinformatics, College of Life Science and Technology, Huazhong Agricultural University

05/2009-11/2009 Fellow, ICS-UNIDO, Italy

07/2005-12/2008 Lecturer, School of Life Sciences, Shandong University of Technology

08/2003-02/2005 Visiting Scholar, Shanghai Institute of Materia Medica (SIMM), Chinese Acadamy of Sciences (CAS)

Acadamic Performance

Research Fields

Mainly in Drug Design and Chemoinformatics. Including, (1) Method development on Ligand-based Drug design, (2) Chemoinformatic study on the chemical space of the natural products, (3) Molecular structure modeling of the biological systems.


Published over 60 articles. Hits for targets, such as HIV-1 protease, H.p. ThyX, were discovered or optimized with computer-aided methods, including QSAR, pharmacophore, molecular docking. Concepts, algorithm of biological relevance, biologically relevant spectrum (BRS) and 3D-BRS were proposed and applied in compound property prediction and selective drug design. Systemically studied the chemical space of natural products with different originations or biology sources. The molucular basis of traditional Chinese medicines were validated with similarity calculation. Strategy were proposed for synergy drug discovery based on TCM inforamtion.

Research projects

1. General research programs from NSFC. Construction of the Natural Glycosides Database and Evolutionary Study of the Glycosylation Reaction (grand No.21977033),2020-2023.

2. General research programs from NSFC. Three dimensional Biological relevance spectrum (BRS-3D) and its application in drug discovery (grand No.21275061), 2013-2016.

3. General research programs from NSFC. Application of Biological relevance spectrum in drug discovery (grand No.21075046), 2011-2013.

Representative publications

1. Wang, D.; Hong, R. Y.; Guo, M.; Liu, Y.; Chen, N.; Li, X.; Kong, D. X., Novel C7-Substituted Coumarins as Selective Monoamine Oxidase Inhibitors: Discovery, Synthesis and Theoretical Simulation. Molecules 2019, 24.

2. Wang, D.; Li, Z.; Liu, Y.; Chen, M.; Chen, N.; Zuo, Z.; Kong, D. X., Identification of novel monoamine oxidase selective inhibitors employing a hierarchical ligand-based virtual screening strategy. Future Med Chem 2019, 11, 801-816.

3. Shang, J.; Hu, B.; Wang, J.; Zhu, F.; Kang, Y.; Li, D.; Sun, H.; Kong, D. X.; Hou, T., Cheminformatic Insight into the Differences between Terrestrial and Marine Originated Natural Products. Journal of chemical information and modeling 2018, 58, 1182-1193.

4. Kong, D.-X.; Lv, F.; Hu, B.; Cao, L.-M., Theoretical Calculation and Experimental Verification Demonstrated the Impossibility of Finding Haptens Identifying Triphenylmethane Dyes and Their Leuco Metabolites Simultaneously. Molecules 2018, 23, 663.

5. Shang, J.; Sun, H.; Liu, H.; Chen, F.; Tian, S.; Pan, P.; Li, D.; Kong, D.; Hou, T., Comparative analyses of structural features and scaffold diversity for purchasable compound libraries. J Cheminform 2017, 9, 25.

6. Hu, B.; Kuang, Z.-K.; Feng, S.-Y.; Wang, D.; He, S.-B.; Kong, D.-X., Three-Dimensional Biologically Relevant Spectrum (BRS-3D): Shape Similarity Profile Based on PDB Ligands as Molecular Descriptors. Molecules 2016, 21, 1554.

7. Deng, Z.-L.; Du, C.-X.; Li, X.; Hu, B.; Kuang, Z.-K.; Wang, R.; Peng, S.-Y.; Zhang, H.-Y.; Kong, D.-X., Exploring the Biologically Relevant Chemical Space for Drug Discovery. Journal of Chemical Information and Modeling 2013, 53, 2820-2828.

8. Kong, D.-X.; Jiang, Y.-Y.; Zhang, H.-Y., Marine natural products as sources of novel scaffolds: achievement and concern. Drug Discovery Today 2010, 15, 884-886.

9. Kong, D.-X.; Ren, W.; Lue, W.; Zhang, H.-Y., Do Biologically Relevant Compounds Have More Chance To Be Drugs? Journal of Chemical Information and Modeling 2009, 49, 2376-2381.

10. Kong, D.-X.; Li, X.-J.; Zhang, H.-Y., Where is the hope for drug discovery? Let history tell the future. Drug Discovery Today 2009, 14, 115-119.