31 Schwarz, D. Kavraki, L. E. 2007 Encyclopedia of Life Sciences Wiley Article #A4105 articles of broad interest 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.