title: 3D-pharmacophore model for RXR(gamma) agonists.
abstract: Three-dimensional pharmacophore models were generated for retinoid X receptor (RXR(gamma)) agonists using quantitative approach (CATALYST HypoRefine). One optimal pharmacophore model for selective RXR(gamma) 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 RXR(gamma) agonists with desired biological activities.
authors.affiliation: Tianjin University, Nankai District, PR China. dongaiguo06@yahoo.com.cn
authors.forename: Aiguo
authors.initials: A
authors.lastname: Dong
authors.forename: Jing
authors.initials: J
authors.lastname: Wei
authors.forename: Qingzhi
authors.initials: Q
authors.lastname: Gao
mesh_terms: D003198:Computer Simulation; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods; D008958:Models, Molecular; D015394:Molecular Structure; D009480:Neuropharmacology / Q000379:methods*; D011237:Predictive Value of Tests; D047491:Retinoid X Receptor gamma / Q000819:agonists*; D012984:Software
chemical_list: D047491:Retinoid X Receptor gamma