Pharmacophore modeling improves virtual screening for novel peroxisome proliferator-activated receptor-gamma ligands.

ABSTRACT: Peroxisome proliferator-activated receptor-gamma (PPARγ) is a nuclear hormone receptor involved in regulating various metabolic and immune processes. The PPAR family of receptors possesses a large binding cavity that imparts promiscuity of ligand binding not common to other nuclear receptors. This feature increases the challenge of using computational methods to identify PPAR ligands that will dock favorably into a structural model. Utilizing both ligand- and structure-based pharmacophore methods, we sought to improve agonist prediction by grouping ligands according to pharmacophore features, and pairing models derived from these features with receptor structures for docking. For 22 of the 33 receptor structures evaluated we observed an increase in true positive rate (TPR) when screening w

SUBMITTER: Lewis SN 

PROVIDER: S-EPMC4395532 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature