An overview of Molecular Docking
Molecular docking is a kind of computational modeling of the complexes, which is formed from the interaction of two or more molecules. It predicts the three dimensional structure of adducts, based upon binding properties of participating ligand and target molecules. Molecular docking generates different possible candidate structures, which are ranked and grouped together using scoring function in the software of molecular docking tool. Docking simulations predict optimized docked conformer based upon total energy of the system. Various computational aspects of molecular docking with respect to its approaches and types are presented in this article.