Schmieder Patricia K, Ankley Gerald, Mekenyan Ovanes, Walker John D, Bradbury Steven
U.S. Environmental Protection Agency, National Health and Environmental Effects Research Laboratory, Mid-Continent Ecology Division, 6201 Congdon Boulevard, Duluth, Minnesota 55804, USA.
Environ Toxicol Chem. 2003 Aug;22(8):1844-54. doi: 10.1897/01-345.
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.
多种结构各异的化学物质已被证实能够与雌激素受体结合，这引发了人们对环境中的化学物质可能通过干扰核受体途径而产生不良影响的担忧。人们已开发出许多构效关系模型，以预测化学物质与雌激素受体的结合情况，作为潜在雌激素活性的指标。基于二维或三维分子描述来预测与雌激素受体结合潜力的模型是本综述的主题。本文还讨论了这些方法在预测大型化学物质清单中各种化学结构的结合潜力方面的实用性，以及其在分层风险评估方案中的潜在应用。
