Abstract.
Molecular docking is a key tool in structural molecular biology and computer-assisted drug design.
The goal of ligand-protein docking is to predict the predominant binding mode(s) of a ligand with a protein of known three-dimensional structure.
Molecular Docking is the computational modeling of the structure of complexes formed by two or more interacting molecules.
The goal of molecular docking is the prediction of the three dimensional structures of interest.
Docking itself only produces plausible candidate structures.
The docking process involves two basic steps: prediction of the ligand conformation as well as its position and orientation within these sites (usually referred to as pose) and assessment of the binding affinity.