title: Protein-ligand docking.
abstract: Ligand-docking is an established computational technique universally applied in structure-based drug design. Since the first attempts carried out in the early '80s to predict the three-dimensional conformation of a protein-ligand bound complex, this methodology has evolved constantly and it is presently implemented in many different ways. The present study aims at explaining the standard protein-ligand docking protocol, together with its main advantages and drawbacks. Milestone reports and future directions are reported and discussed as well.
authors.affiliation: Department of Drug Discovery and Development, Istituto Italiano di Tecnologia, via Morego n.30 Genova, 16163, Italy. giovanni.bottegoni@iit.it
authors.forename: Giovanni
authors.initials: G
authors.lastname: Bottegoni
mesh_terms: D000465:Algorithms; D017076:Computer-Aided Design; D015195:Drug Design; D008024:Ligands; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D011485:Protein Binding; D011487:Protein Conformation; D011956:Receptors, Cell Surface / Q000737:chemistry / Q000378:metabolism; D013269:Stochastic Processes
chemical_list: D008024:Ligands; D011956:Receptors, Cell Surface