Blair (2000) and Branham (2002) published the EDKB Estrogen Receptor (ER) binding dataset that was produced expressly as a training set designed for developing predictive models. The data is based on a validated assay using rat uteri. The dataset contains 131 ER binders and 101 non-ER binders. This structurally diverse data set has 312 predictors generated using the Molconn-Z software 4.07 and was analyzed using CERP (Ahn et al., 2007). These training set chemicals were selected for both chemical structure diversity and range of activity, both of which are essential to develop robust QSAR and other models (Perkins, 2003). Guided by the SAR studies described by Fang (2001), the chemicals were selected to provide uniform coverage of a diverse chemical structure domain, as well coverage of an activity range extending down a million-fold below that of the endogenous hormones.
This dataset is available in one of two ways:
Please address any questions and suggestions to Dr. Weida Tong at 870-543-7142 or email@example.com.
EDKB is a product designed and produced by the National Center for Toxicological Research (NCTR). FDA and NCTR retain ownership of this product.