Insights into an original pocket-ligand pair classification: a promising tool for ligand profile prediction.

ABSTRACT: Pockets are today at the cornerstones of modern drug discovery projects and at the crossroad of several research fields, from structural biology to mathematical modeling. Being able to predict if a small molecule could bind to one or more protein targets or if a protein could bind to some given ligands is very useful for drug discovery endeavors, anticipation of binding to off- and anti-targets. To date, several studies explore such questions from chemogenomic approach to reverse docking methods. Most of these studies have been performed either from the viewpoint of ligands or targets. However it seems valuable to use information from both ligands and target binding pockets. Hence, we present a multivariate approach relating ligand properties with protein pocket properties from the analysi

SUBMITTER: Perot S 

PROVIDER: S-EPMC3688729 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature