International Research Journal of Pure and Applied Chemistry

Abstract

Molecular docking is computational modeling of structure complexes formed by two or more interacting molecule. The goal of molecular docking is prediction of three dimensional structure of interest. Molecular docking software mostly used in drug improvement. Molecules and effortless entrance to structural databases has befallen essential mechanism. Molecular Docking provide a collection of expensive tools for drug design and analysis. Simple prophecy of molecules and easy way in to structural databases has become essential components on the desktop of the medicinal chemist. The most important application of molecular docking is virtual screening. A variety of docking programs were residential to imagine the three dimensional structure of the molecule and docking gain can also be analyze with the assist of dissimilar computational methods. Molecular docking is a key tool in structural molecular biology and computer-assist drug design. Docking can be worn to execute virtual screening on large libraries of compounds, rank the results, and suggest structural hypotheses of how the ligands reduce the target, which is precious in lead optimization.