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Structure–activity relationships

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Full-Text Articles in Physical Sciences and Mathematics

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 Jan 2003

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 Jan 1998

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 …