AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility.
We describe the testing and release of AutoDock4 and the accompanying graphical user interface AutoDockTools. AutoDock4 incorporates limited flexibility in the receptor. Several tests are reported here, including a redocking experiment with 188 diverse ligand-protein complexes and a cross-docking experiment using flexible sidechains in 87 HIV protease complexes. We also report its utility in analysis of covalently bound ligands, using both a grid-based docking method and a modification of the flexible sidechain technique.
Morris
Garrett M
GM
Department of Molecular Biology, The Scripps Research Institute, La Jolla, California 92037, USA.
Huey
Ruth
R
Lindstrom
William
W
Sanner
Michel F
MF
Belew
Richard K
RK
Goodsell
David S
DS
Olson
Arthur J
AJ
D008024:Ligands; D008958:Models, Molecular; D011485:Protein Binding; D011506:Proteins / Q000378:metabolism*; D012984:Software
D008024:Ligands; D011506:Proteins