Endocrine Disruptor Knowledge Base (EDKB) EDKB Resources

EDKB Resources



Contents:
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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 database2 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.
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Estrogen Receptor Binding Dataset

Blair (20003) and Branham (20024) 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, 20035). Guided by the SAR (structure-activity relationship) studies described by Fang (20016), 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.

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Endocrine Disruptor Knowledge Base (EDKB) EDKB Resources