Computational techniques for designing new lead molecules in the process of drug discovery

Abstract

Computational techniques are important in the field of drug discovery. These techniques are generally categorized in two methods namely ‘structure-based’ and ‘ligand-based’ methods. The present review discusses the theory of the most important methods, recent successful applications, pharmacophore modeling and quantitative structure-activity relationship (QSAR) studies. A brief introduction of molecular docking methods and their development and applications in drug discovery process is also included. Basic theories and fundamental techniques including sampling algorithms and scoring functions are discussed.