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Qsar Prioritization Of Chemical Inventories For Endocrine Disruptor Testing, Steven P. Bradbury, Patricia Schmeider, Ovanes Mekenyan, Gilman Veith
Qsar Prioritization Of Chemical Inventories For Endocrine Disruptor Testing, Steven P. Bradbury, Patricia Schmeider, Ovanes Mekenyan, Gilman Veith
Steven P. Bradbury
Binding affinity between chemicals and the estrogen receptor (ER) serves as an indicator of the potential to cause endocrine disruption through this receptor-mediated endocrine pathway. Estimating ER-binding affinity is, therefore, one strategic approach to reducing the costs of screening chemicals for potential risks of endocrine disruption. While measuring ER binding with in vitro assays may be the first choice in prioritizing chemicals for additional in vitro or in vivo estrogenicity testing, the time and costs associated with screening thousands of chemicals is prohibitive. Recent advances in 3D modeling of the reactivity of flexible structures make in silico methods for estimating …
A Computationally Based Identification Algorithm For Estrogen Receptor Ligands: Part 2. Evaluation Of A Herα Binding Affinity Model, Steven P. Bradbury, O. G. Mekenyan, V. Kamenska, P. K. Schmieder, G. T. Ankley
A Computationally Based Identification Algorithm For Estrogen Receptor Ligands: Part 2. Evaluation Of A Herα Binding Affinity Model, Steven P. Bradbury, O. G. Mekenyan, V. Kamenska, P. K. Schmieder, G. T. Ankley
Steven P. Bradbury
The objective of this study was to evaluate the capability of an expert system described in the previous paper (S. Bradbury et al., Toxicol. Sci. 58, 253–269) to identify the potential for chemicals to act as ligands of mammalian estrogen receptors (ERs). The basis of the expert system was a structure activity relationship (SAR) model, based on relative binding affinity (RBA) values for steroidal and nonsteroidal chemicals derived from human ERa (hERa) competitive binding assays. The expert system enables categorization of chemicals into (RBA ranges of < 0.1, 0.1 to 1, 1 to 10, 10 to 100, and >150% relative to 17b-estradiol. In the current analysis, the algorithm was evaluated with respect …