title: Automated docking of flexible ligands: applications of AutoDock.
abstract: AutoDock is a suite of C programs used to predict the bound conformations of a small, flexible ligand to a macromolecular target of known structure. The technique combines simulated annealing for conformation searching with a rapid grid-based method of energy evaluation. This paper reviews recent applications of the technique and describes the enhancements included in the current release.
authors.affiliation: Department of Molecular Biology, Scripps Research Institute, La Jolla, CA 92037, USA.
authors.forename: D S
authors.initials: DS
authors.lastname: Goodsell
authors.forename: G M
authors.initials: GM
authors.lastname: Morris
authors.forename: A J
authors.initials: AJ
authors.lastname: Olson
mesh_terms: D002352:Carrier Proteins / Q000737:chemistry; D003198:Computer Simulation; D004798:Enzymes / Q000378:metabolism; D017320:HIV Protease Inhibitors / Q000737:chemistry / Q000494:pharmacology; D007140:Immunoglobulin Fab Fragments / Q000378:metabolism; D008024:Ligands; D058619:Maltose-Binding Proteins; D008958:Models, Molecular; D008968:Molecular Conformation; D011485:Protein Binding; D017459:Receptors, Amino Acid / Q000378:metabolism; D012984:Software
chemical_list: D002352:Carrier Proteins; D004798:Enzymes; D017320:HIV Protease Inhibitors; D007140:Immunoglobulin Fab Fragments; D008024:Ligands; D058619:Maltose-Binding Proteins; D017459:Receptors, Amino Acid