Designing a ligand for pharmaceutical purposes

Abstract

Background: Drug approval applications to the FDA have shown a remarkably small increment compared with what was expected. In the last few years several efforts have been made to improve the results of rational drug design approaches and in particular to predict inhibitor-target structure and to evaluate the free energy of binding. Virtual database screening, combined with other computational methods, is one of the most promising methods to overcome this key issue. Objective: It is possible to understand how computational medicinal chemistry is changing, improving from its errors and moving towards becoming a more important tool for drug development. Methods: Some of the most recent modeling techniques have been presented and in particular the benefits of combining these techniques are highlighted. Results/conclusion: At present computational chemists can understand the peculiar problems associated with the study of biological systems and on this basis they can choose the right collection of complementary in silico approaches to solve the medicinal chemistry problem in a better manner.

Keywords::

• linear interaction energy method
• molecular docking
• rational drug design approaches
• virtual screening

Notes