Ligand-target prediction by structural network biology using nAnnoLyze.

ABSTRACT: Target identification is essential for drug design, drug-drug interaction prediction, dosage adjustment and side effect anticipation. Specifically, the knowledge of structural details is essential for understanding the mode of action of a compound on a target protein. Here, we present nAnnoLyze, a method for target identification that relies on the hypothesis that structurally similar binding sites bind similar ligands. nAnnoLyze integrates structural information into a bipartite network of interactions and similarities to predict structurally detailed compound-protein interactions at proteome scale. The method was benchmarked on a dataset of 6,282 pairs of known interacting ligand-target pairs reaching a 0.96 of area under the Receiver Operating Characteristic curve (AUC) when using the d

SUBMITTER: Martinez-Jimenez F 

PROVIDER: S-EPMC4376866 | biostudies-literature | 2015 Mar

REPOSITORIES: biostudies-literature