title: Application of conformational clustering in protein-ligand docking.
abstract: 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.
authors.affiliation: Department of Drug Discovery and Development, Istituto Italiano di Tecnologia, Genova, Italy.
authors.forename: Giovanni
authors.initials: G
authors.lastname: Bottegoni
authors.forename: Walter
authors.initials: W
authors.lastname: Rocchia
authors.forename: Andrea
authors.initials: A
authors.lastname: Cavalli
mesh_terms: D016000:Cluster Analysis; D019295:Computational Biology / Q000379:methods*; D008024:Ligands; D011485:Protein Binding; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry* / Q000378:metabolism*
chemical_list: D008024:Ligands; D011506:Proteins