Physical Sciences and Mathematics Commons^™

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 …