PockDrug-Server: a new web server for predicting pocket druggability on holo and apo proteins.

ABSTRACT: Predicting protein pocket's ability to bind drug-like molecules with high affinity, i.e. druggability, is of major interest in the target identification phase of drug discovery. Therefore, pocket druggability investigations represent a key step of compound clinical progression projects. Currently computational druggability prediction models are attached to one unique pocket estimation method despite pocket estimation uncertainties. In this paper, we propose 'PockDrug-Server' to predict pocket druggability, efficient on both (i) estimated pockets guided by the ligand proximity (extracted by proximity to a ligand from a holo protein structure) and (ii) estimated pockets based solely on protein structure information (based on amino atoms that form the surface of potential binding cavities). P

SUBMITTER: Hussein HA 

PROVIDER: S-EPMC4489252 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature