Computational Methods Applied to Rational Drug Design

David Ramírez*
Centro de Bioinformática y Simulación Molecular, Universidad de Talca, 2 Norte 685, Casilla, Talca, Chile

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© David Ramírez; Licensee Bentham Open.

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) (, which permits unrestricted, non-commercial use, distribution and reproduction in any medium, provided the work is properly cited.

Correspondence: *Address correspondence to this author at the Centro de Bioinformática y Simulación Molecular, Universidad de Talca, 2 Norte 685, Casilla 721, Talca, Chile; Tel: +56972983600; E-mail:


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.