Automated docking of flexible ligands: applications of AutoDock.
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.
Goodsell
D S
DS
Department of Molecular Biology, Scripps Research Institute, La Jolla, CA 92037, USA.
Morris
G M
GM
Olson
A J
AJ
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
D002352:Carrier Proteins; D004798:Enzymes; D017320:HIV Protease Inhibitors; D007140:Immunoglobulin Fab Fragments; D008024:Ligands; D058619:Maltose-Binding Proteins; D017459:Receptors, Amino Acid