Protein–ligand docking

Protein-ligand docking is a molecular modelling technique. The goal of protein-ligand docking is to predict the position and orientation of a ligand (a small molecule) when it is bound to a protein receptor or enzyme. Pharmaceutical research employs docking techniques for a variety of purposes, most notably in the virtual screening of large databases of available chemicals in order to select likely drug candidates.

See also

• Docking (molecular)
• Virtual screening

We can use the software by the name Autodock for this purpose.