REVIEW | doi:10.20944/preprints202208.0230.v1
Subject: Chemistry And Materials Science, Theoretical Chemistry Keywords: chemoinformatics; compound databases; chemical space; diversity; drug discovery; openscience; pseudo-natural product
Online: 12 August 2022 (08:39:40 CEST)
Natural products (NPs) are a rich source of structurally novel molecules, and the chemical space they encompass is far from being fully explored. Over history, NPs have represented a significant source of bioactive molecules and have served as a source of inspiration for developing many drugs on the market. On the other hand, computer-aided drug design (CADD) has contributed to drug discovery research, mitigating costs and time. In this sense, compound databases represent a fundamental element for the CADD. This work reviews the progress toward developing compound databases of natural origin, particularly databases developed in Latin America, and their practical applications in the drug discovery area. We also survey the computational methods, emphasizing chemoinformatic approaches to profile natural product databases.