Computational Docking Technique for Drug Discovery: A Review

Abstract

Computational and experimental techniques are two complimentary approaches that have important roles in drug discovery and development. Earlier time and cost of bringing a new drug in market bears a question as it takes seven to twelve years and $ 1.2 billion are often cited. Furthermore, five out of forty thousand compounds tested in animals reach human testing and only one of five compounds reaching clinical studies is approved. This accounts for a large input in terms of time, money and human and other resources. Therefore, new approaches are needed to facilitate, expedite and streamline drug discovery and development, save time, money and resources. Among many computational tools, molecular docking is one of the important means that can be used in drug discovery. It provides the information regarding the binding affinities between small molecules (ligands) and macromolecular receptor targets (proteins). Various approaches, methodology are cited in various literatures for describing the cost, time effect with success of drug discovery task. In this review, introduction of the available molecular docking methods, with simple methodology of docking and examples of drug design and discovery through computational docking methods is discussed and emphasis is made on various examples of sampling algorithms, scoring functions with their relevant characterstics with summary on type of ligand binding with receptors.