title: QSAR models for binding of estrogenic compounds to estrogen receptor alpha and beta subtypes.
abstract: We have developed Quantitative Structure-Activity Relationship (QSAR) models based on Comparative Molecular Field Analysis (CoMFA) for 31 estrogenic chemicals whose relative binding affinity (RBA) is available for both ER-alpha and ER-beta. The models demonstrated a significant correlation (r2>0.95) between the CoMFA-calculated steric/electrostatic fields and corresponding RBA data and a good predictive capability (q2>0.6) based on cross-validation. The CoMFA models and contour plots obtained for ER-alpha and ER-beta suggest a close similarity between the receptors in terms of mode of binding and provide a rational basis for ligand selectivity.
authors.affiliation: R.O.W. Sciences, Jefferson, AR 72079, USA.
authors.forename: W
authors.initials: W
authors.lastname: Tong
authors.forename: R
authors.initials: R
authors.lastname: Perkins
authors.forename: L
authors.initials: L
authors.lastname: Xing
authors.forename: W J
authors.initials: WJ
authors.lastname: Welsh
authors.forename: D M
authors.initials: DM
authors.lastname: Sheehan
mesh_terms: D000818:Animals; D001665:Binding Sites; D004563:Electrochemistry; D004967:Estrogens / Q000737:chemistry* / Q000378:metabolism*; D006801:Humans; D008958:Models, Molecular; D008968:Molecular Conformation; D015394:Molecular Structure; D051381:Rats; D011960:Receptors, Estrogen / Q000378:metabolism*; D013329:Structure-Activity Relationship
chemical_list: D004967:Estrogens; D011960:Receptors, Estrogen