Abstract

PRIETO-MARTINEZ, Fernando D.  and  MEDINA-FRANCO, José L.. Computer-aided drug design: when informatics, chemistry and art meets. TIP [online]. 2018, vol.21, n.2, e201826.  Epub Sep 03, 2020. ISSN 1405-888X.  https://doi.org/10.22201/fesz.23958723e.2018.2.6.

The pharmaceutical industry is in constant evolution being the driving force, discovery and development of new drugs. In the past, drug discovery was basically based on natural products that were later modified by chemical synthesis. Despite the fact such strategy continues to be valuable, the cost and time of current drug discovery is very high. Currently, the advancement in the development of more powerful and efficient computers has enabled to develop methods and simulations that are optimizing at certain point the drug discovery outllook. In this work we introduce major computational methods and techniques that aid the drug discovery process emphasizing chemoinformatics concepts, their basis and applications.

Keywords : molecular docking; pharmacophore model; homology model; chemoinformatics; molecular similarity.