ABSTRACT
Molecular docking is a computational tool of the molecules of complexes molded by different interactions of molecules. The aim of molecular docking is to predict the 3D structure. Molecular docking shows a significant role in the coherent design of drugs. To achieve an optimized conformation for both the protein and ligand, and relative orientation amongst protein and ligand, several types of docking are used often such as rigid docking, flexible docking, and full flexible docking so that the free energy of the overall system is minimized. De-novo drug design is a process in which the 3D structure of receptor is used to design newer molecules. It involves structural determination of the lead target complexes and lead modifications using molecular modeling tools.
