Abstract

Molecular docking is a computational modelling of structure of complexes formed by two or more interacting molecules. In the field of molecular modelling, docking is a method which predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex. Knowledge of the preferred orientation in turn may be used to predict the strength of association or binding affinity between two molecules using scoring functions. Molecular docking is one of the most frequently used in structure based drug design due to its ability to predict the binding-conformation of small molecules ligands to the appropriate target binding site.