A three-dimensional pharmacophore model for RXRα agonists

Three-dimensional pharmacophore models were generated for RXRα receptor agonists using quantitative approach (CATALYST HypoRefine). One optimal pharmacophore model for selective RXRα agonists was determined through careful validation processes. The best quantitative model (Hypo-1) had four features and eight excluded volumes: three hydrophobic groups and one hydrogen bond receptor. 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 RXRα agonists with desired biological activities.