A threading-based method (FINDSITE) for ligand-binding site prediction and functional annotation.

ABSTRACT: The detection of ligand-binding sites is often the starting point for protein function identification and drug discovery. Because of inaccuracies in predicted protein structures, extant binding pocket-detection methods are limited to experimentally solved structures. Here, FINDSITE, a method for ligand-binding site prediction and functional annotation based on binding-site similarity across groups of weakly homologous template structures identified from threading, is described. For crystal structures, considering a cutoff distance of 4 A as the hit criterion, the success rate is 70.9% for identifying the best of top five predicted ligand-binding sites with a ranking accuracy of 76.0%. Both high prediction accuracy and ability to correctly rank identified binding sites are sustained when ap

SUBMITTER: Brylinski M 

PROVIDER: S-EPMC2224172 | biostudies-literature | 2008 Jan

REPOSITORIES: biostudies-literature