Ontology highlight
ABSTRACT:
SUBMITTER: Bianco G
PROVIDER: S-EPMC4815316 | biostudies-literature | 2016 Jan
REPOSITORIES: biostudies-literature
Bianco Giulia G Forli Stefano S Goodsell David S DS Olson Arthur J AJ
Protein science : a publication of the Protein Society 20150707 1
We describe two methods of automated covalent docking using Autodock4: the two-point attractor method and the flexible side chain method. Both methods were applied to a training set of 20 diverse protein-ligand covalent complexes, evaluating their reliability in predicting the crystallographic pose of the ligands. The flexible side chain method performed best, recovering the pose in 75% of cases, with failures for the largest inhibitors tested. Both methods are freely available at the AutoDock w ...[more]