Resumo

SALDIVAR-GONZALEZ, Fernanda; PRIETO-MARTINEZ, Fernando D.  e  MEDINA-FRANCO, José L.. Drug discovery and development: A computational approach. Educ. quím [online]. 2017, vol.28, n.1, pp.51-58. ISSN 0187-893X.  https://doi.org/10.1016/j.eq.2016.06.002.

Drug discovery is a complex and expensive process where different research areas converge. Computational methods have been part of the multidisciplinary efforts and their principles should be included in courses of Medicinal Chemistry. In a given project, the application of computational approaches depends on the information available for the system and the specific goals of the study. Computational approaches have made key contributions to perform efficient analyses of data, filtering compounds collections to select molecules for experimental screening, generate hypothesis to understand the mechanism of action of drugs, and the design of new chemical structures. In addition, computational methods have made significant contributions to develop drugs that are in clinical use. However, there are several challenges to face. Addressing these challenges promote innovation and improvement of methodologies that form part of the multidisciplinary effort to develop drugs.

Palavras-chave : Molecular docking; Drug discovery; Molecular modeling; Chemoinformatics; Structure-activity relationships.