Abstract

MEDINA-FRANCO, José L.; FERNANDEZ-DE GORTARI, Eli  and  NAVEJA, J. Jesús. Progress in computer-aided drug design. Educ. quím [online]. 2015, vol.26, n.3, pp.180-186. ISSN 0187-893X.  https://doi.org/10.1016/j.eq.2015.05.002.

The goals of computer-aided drug design (CADD) are the design, optimization and selection of compounds with biological activity. CADD is part of a multidisciplinary effort and has several specific applications during the drug development process. So far, this discipline has made significant contributions to the development of drugs that are currently in clinical use. Therefore, CADD has an increasing relevance in the research performed at the pharmaceutical industry, universities and research centers. Methods used in CADD can be used in other research areas such as natural products, biochemistry, food, organic, and theoretical chemistry. Herein, we discuss examples of drug design projects performed by an academic group focused on CADD.

Keywords : Chemogenomics; Chemoinformatics; Molecular modeling; Structure-activity relationships; Virtual screening.