Predicting the accuracy of protein-ligand docking on homology models.

ABSTRACT: Ligand-protein docking is increasingly used in Drug Discovery. The initial limitations imposed by a reduced availability of target protein structures have been overcome by the use of theoretical models, especially those derived by homology modeling techniques. While this greatly extended the use of docking simulations, it also introduced the need for general and robust criteria to estimate the reliability of docking results given the model quality. To this end, a large-scale experiment was performed on a diverse set including experimental structures and homology models for a group of representative ligand-protein complexes. A wide spectrum of model quality was sampled using templates at different evolutionary distances and different strategies for target-template alignment and modeling. Th

SUBMITTER: Bordogna A 

PROVIDER: S-EPMC3057020 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature