QSAR models for estrogen binding to α and β estrogen receptors

Weida Tong, Roger Perkins, Li Xing, William J. Welsh, Daniel M. Sheehan

Research output: Contribution to journalArticlepeer-review

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-α and ER-β. 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 (r2>0.6) based on cross-validation. The CoMFA models and contour plots obtained for ER-α and ER-β suggest a close similarity between the receptors in terms of mode of binding and provide a rational basis for ligand selectivity.

Original languageEnglish (US)
Pages (from-to)4-7
Number of pages4
JournalACS Division of Environmental Chemistry, Preprints
Volume37
Issue number2
StatePublished - 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)

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