Abstract

MEDINA-FRANCO, José L.. Advances in computational approaches for drug discovery based on natural products. Rev. latinoam. quím [online]. 2013, vol.41, n.2, pp.95-110. ISSN 0370-5943.

Drug discovery based on natural products has a long successful history. To further advance the identification of new drugs from compounds of natural origin, natural product research is increasingly being combined with computer-aided drug design techniques. Herein, we review the recent advances in the application of chemoinformatics methods to quantify the chemical diversity and structural complexity of natural products and analyze their distribution in chemical space. We also discuss the progress in virtual screening to systematically identify bioactive compounds in natural products databases and the advancement of target fishing methods to uncover molecular targets of compounds from natural origin.

Keywords : chemical space; chemoinformatics; compound databases; diversity analysis; docking; molecular modeling; target fishing; virtual screening.