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.

What is the docking process?

Molecular docking is the study of how two or more molecular structures (e.g., drug and enzyme or protein) fit together [50]. In a simple definition, docking is a molecular modeling technique that is used to predict how a protein (enzyme) interacts with small molecules (ligands).

How do you do docking?