Characterization and comparative analysis of chemical libraries for drug discovery

Abstract

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. © Editorial office of Acta Physico-Chimica Sinica.