Structure-based prediction of ligand-protein interactions on a genome-wide scale.

ABSTRACT: We report a template-based method, LT-scanner, which scans the human proteome using protein structural alignment to identify proteins that are likely to bind ligands that are present in experimentally determined complexes. A scoring function that rapidly accounts for binding site similarities between the template and the proteins being scanned is a crucial feature of the method. The overall approach is first tested based on its ability to predict the residues on the surface of a protein that are likely to bind small-molecule ligands. The algorithm that we present, LBias, is shown to compare very favorably to existing algorithms for binding site residue prediction. LT-scanner's performance is evaluated based on its ability to identify known targets of Food and Drug Administration (FDA)-appr

SUBMITTER: Hwang H 

PROVIDER: S-EPMC5748165 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature