Endocrine Disruptor Knowledge Base (EDKB) > EDKB Resources

EDKB Resources


--------------------------------------------
Index
> EDKB Database with Chemical Structure Search

>> Estrogen Receptor Binding Dataset

>>> Androgen Receptor Binding Dataset

>>>> Comparative Molecular Field Analysis Model for Estrogen Receptor Binding

>>>>> Comparative Molecular Field Analysis Model for Androgen Receptor Binding

>>>>>> Decision Forest Model with Prediction Confidence

>>>>>>> Prediction of ER Binding for 58,000 Chemicals Using an Integrated System of a Tree-
Based Model with Structural Alerts

>>>>>>>> Decision Forest Predictions for 6500 Industrial and Environmental Chemicals

>>>>>>>>> Mold2—Chemical Descriptor Generator Software for Biological Activity Prediction

>>>>>>>>>> Four-Phase Screening and Priority-Setting Model

>>>>>>>>>>> Future Web-Based Prediction

EDKB Database with Chemical Structure Search

The EDKB database is a curated database containing the Estrogen Receptor (ER) and Androgen Receptor (AR) training datasets together with considerable additional data from the literature for various types of in vitro and in vivo assays. Data for more than 3200 chemicals and 2000 relevant citations are available. The relational database provides Boolean and chemical structure search, graphical and table displays, as well other capabilities and data export functions.
Back to Top

Estrogen Receptor Binding Dataset

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 dataset 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 (structure-activity relationship) 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 a million-fold below that of the endogenous hormones.

This dataset is available either in the EDKB Database, or by clicking the link below:
Download ER Binding Dataset SD File

full-text:
Endocrine Disruptor Knowledge Base (EDKB) > EDKB Resources