Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (10): 2401-2410.doi: 10.3866/PKU.WHXB201208241

• BIOPHYSICAL CHEMISTRY • Previous Articles     Next Articles

Characterization and Comparative Analysis of Chemical Libraries for Drug Discovery

DING Xin-Qiang1, WU Zhi-Yin2,3, JIN Hong-Wei1, LIU Zhen-Ming1,2   

  1. 1. State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University Health Science Center, Beijing 100191, P. R. China;
    2. Center for Theoretical Biology, Peking University, Beijing, 100871, P. R. China;
    3. Institute of Medicinal Plant Development, Chinese Academy of Medical Sciences-Peking Union Medical College, Beijing 100094, P. R. China
  • Received:2012-07-02 Revised:2012-08-23 Published:2012-09-26
  • Supported by:

    The project was supported by the National High-Tech Research and Development Program of China (863) (2012AA020308) and Nation Natural Science Foundation of China (20972010).


With the development of computer technology and software for molecular modeling, virtual screening plays an important role in drug discovery. In the flow of virtual screening, high quality compound libraries used are essential for success. In this paper, we analyzed two known drug libraries, a natural product library, compounds from plants used for traditional Chinese medicines (TCM), two frequently used commercial libraries, and a compound library in home. Features of these libraries were extracted and compared for molecular diversity, chemical space, and molecular scaffolds. We found similarities between drugs and the compounds used for TCM, which indicates TCM could be useful for virtual screening. These results aid understand of the chemical characteristics used in virtual screening libraries.

Key words: Virtual screening, Chemical library, Molecular diversity, Chemical space, Molecular scaffold