Protein-Ligand Interactions: Computational Docking

D. Schwarz and L. E. Kavraki, “Protein-Ligand Interactions: Computational Docking,” in Encyclopedia of Life Sciences, Wiley, 2007, p. 4105.


Protein–ligand docking is the process of computationally predicting the placement and binding affinity of a small organic molecule in the binding pocket of a protein, usually for the purposes of drug discovery. A variety of techniques, ranging from simple point-matching algorithms to explicit physical simulation methods have been developed to address this problem.