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Quantitative Structure-Activity Relationship Models For Prediction Of Estrogen Receptor Binding Affinity Of Structurally Diverse Chemicals, Steven P. Bradbury, Patricia K. Schmeider, Gerald Ankley, Ovanes Mekenyan, John D. Walker
Quantitative Structure-Activity Relationship Models For Prediction Of Estrogen Receptor Binding Affinity Of Structurally Diverse Chemicals, Steven P. Bradbury, Patricia K. Schmeider, Gerald Ankley, Ovanes Mekenyan, John D. Walker
Steven P. Bradbury
The demonstrated ability of a variety of structurally diverse chemicals to bind to the estrogen receptor has raised the concern that chemicals in the environment may be causing adverse effects through interference with nuclear receptor pathways. Many structure–activity relationship models have been developed to predict chemical binding to the estrogen receptor as an indication of potential estrogenicity. Models based on either two-dimensional or three-dimensional molecular descriptions that have been used to predict potential for binding to the estrogen receptor are the subject of the current review. The utility of such approaches to predict binding potential of diverse chemical structures in …
The Role Of Ligand Flexibility In Predicting Biological Activity: Structure–Activity Relationships For Aryl Hydrocarbon, Estrogen, And Androgen Receptor Binding Affinity, Steven P. Bradbury, Ovanes G. Mekenyan, Gerald T. Ankley
The Role Of Ligand Flexibility In Predicting Biological Activity: Structure–Activity Relationships For Aryl Hydrocarbon, Estrogen, And Androgen Receptor Binding Affinity, Steven P. Bradbury, Ovanes G. Mekenyan, Gerald T. Ankley
Steven P. Bradbury
Recent studies indicate that the potency and agonist or antagonist activity of steroid hormone ligands are dependent, in part, on ligand–receptor binding affinity as well as the conformation of the ligand–receptor complex. The binding of ligands to hormone receptors is thought to involve interactions by which shapes of both the receptor and ligand are modified in the formation of the ligand–receptor complex. As a consequence, it is essential to explore the significance of ligand flexibility in the development of screening-level structure–activity relationships. In this review, examples are provided of techniques used to generate and screen ligand conformers in the development …
Quantitative Structure-Activity Relationships For Polychlorinated Hydroxybiphenyl Estrogen Receptor Binding Affinity: An Assessment Of Conformer Flexibility, Steven P. Bradbury, Ovanes G. Mekenyan, Gerald T. Ankley
Quantitative Structure-Activity Relationships For Polychlorinated Hydroxybiphenyl Estrogen Receptor Binding Affinity: An Assessment Of Conformer Flexibility, Steven P. Bradbury, Ovanes G. Mekenyan, Gerald T. Ankley
Steven P. Bradbury
A diverse group of xenobiotics has a high binding affinity to the estrogen receptor (ER), suggesting that it can accommodate large variability in ligand structure. Relationships between xenobiotic structure, binding affinity, and estrogenic response have been suggested to be dependent on the conformational structures of the ligands. To explore the influence of conformational flexibility on ER binding affinity, a quantitative structure—activity relationship (QSAR) study was undertaken with estradiol, diethylstilbestrol, and a set of polychlorinated hydroxybiphenyls (PCHBs) of environmental concern. Although the low-energy minima of the PCHB congeners suggested that interconversions among conformers were likely, the electronic parameters associated with the …