Application of Conformational Clustering in ProteinLigand Docking

Protein–Ligand docking is a powerful technique routinely employed in structure-based drug design. Despite many reported success stories, docking is not always able to provide an accurate and easily interpretable prediction of the structure of the bound complex formed by a small organic molecule and a pharmacologically relevant target. Cluster analysis can represent a versatile and readily available postprocessing tool to be employed in combination with protein–ligand docking to simplify the evaluation of the results and help to overcome present limitations of docking protocols.