RESEARCH ARTICLE
Computational Methods Applied to Rational Drug Design
David Ramírez*
Centro de Bioinformática y Simulación Molecular, Universidad de Talca, 2 Norte 685, Casilla, Talca, Chile
Article Information
Identifiers and Pagination:
Year: 2016Volume: 10
First Page: 7
Last Page: 20
Publisher ID: TOMCJ-10-7
DOI: 10.2174/1874104501610010007
Article History:
Received Date: 27/10/2015Revision Received Date: 27/1/2016
Acceptance Date: 28/1/2016
Electronic publication date: 26/04/2016
Collection year: 2016
open-access license: This is an open access article licensed under the terms of the Creative Commons Attribution-Non-Commercial 4.0 International Public License (CC BY-NC 4.0) (https://creativecommons.org/licenses/by-nc/4.0/legalcode), which permits unrestricted, non-commercial use, distribution and reproduction in any medium, provided the work is properly cited.
Abstract
Due to the synergic relationship between medical chemistry, bioinformatics and molecular simulation, the development of new accurate computational tools for small molecules drug design has been rising over the last years. The main result is the increased number of publications where computational techniques such as molecular docking, de novo design as well as virtual screening have been used to estimate the binding mode, site and energy of novel small molecules. In this work I review some tools, which enable the study of biological systems at the atomistic level, providing relevant information and thereby, enhancing the process of rational drug design.
Keywords: Bioinformatics, de novo design, medical chemistry, molecular docking, molecular modeling, rational drug design, virtual screening.
