3D-pharmacophore model for RXRγ agonists

Three-dimensional pharmacophore models were generated for retinoid X receptor (RXRγ) agonists using quantitative approach (CATALYST HypoRefine). One optimal pharmacophore model for selective RXRγ agonists was determined through careful validation processes. The best quantitative model (Hypo-1) had five features and five excluded volumes: three hydrophobic aliphatic groups (HAL1, HAL2, and HAL3), one hydrophobic aromatic ring (HAR), and one hydrogen bond acceptor (HBA). The model was validated using a wide range of test molecules. It could predict agonist activity and identify highly potent molecules. The present results are valuable to discover and develop specific RXRγ agonists with desired biological activities.