Quantitative structure-activity relationship models for prediction of estrogen receptor binding affinity of structurally diverse chemicals.
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 large chemical inventories, with potential application in a tiered risk assessment scheme, is discussed.
Schmieder
Patricia K
PK
U.S. Environmental Protection Agency, National Health and Environmental Effects Research Laboratory, Mid-Continent Ecology Division, 6201 Congdon Boulevard, Duluth, Minnesota 55804, USA. schmieder.patricia@epa.gov
Ankley
Gerald
G
Mekenyan
Ovanes
O
Walker
John D
JD
Bradbury
Steven
S
D000818:Animals; D004785:Environmental Pollutants / Q000633:toxicity*; D005544:Forecasting; D006801:Humans; D008962:Models, Theoretical; D021281:Quantitative Structure-Activity Relationship; D011960:Receptors, Estrogen / Q000187:drug effects* / Q000502:physiology*; D018570:Risk Assessment
D004785:Environmental Pollutants; D011960:Receptors, Estrogen