The Endocrine Disruptor Knowledge Base (EDKB) is intended to serve as a resource for research and regulatory scientists to foster the development of computational predictive toxicology models and reduce dependency on slow and expensive animal experiments. The EDKB database is one of ten ArrayTrack™ libraries and can be accessed directly and also from within the ArrayTrack™ application. It consists of the following resources:
- a biological activity database
- QSAR (Quantitative Structure-Activity Relationship) training sets
- computational models to predict estrogen and androgen activity
- in vitro and in vivo experimental data for more than 3,000 chemicals
- literature citations
- chemical-structure search capabilities
What are Endocrine Disruptors?
Endocrine disruptors are chemicals that interfere with the endocrine systems, leading to adverse effects. Some chemicals do this by binding to receptors, such as the estrogen and androgen receptors.
Among the data are two datasets intended for use in predictive model development. The datasets were derived from competitive binding assays for the estrogen and androgen nuclear receptor proteins that were validated and carried out at the NCTR. For both training datasets, chemicals were selected to encompass a broad chemical-structure diversity as well as activity range.
Computer-Based Predictive Models
A major element of the EDKB program has been the development of computer-based predictive models to predict affinity for binding of compounds to the estrogen and androgen nuclear receptor proteins. EDKB models have been developed using both commercial and NCTR-developed SAR and QSAR methods. NCTR is currently developing other methods and models that will enable activity predictions solely based on chemical structure to be done online. Specifically, NCTR plans to provide online access to a model based on the Decision Forest classification method where the user is only required to input the structure of the chemical to be predicted.
Please address any questions and suggestions to Dr. Weida Tong at 870-543-7142 or firstname.lastname@example.org.
EDKB is a product designed and produced by the National Center for Toxicological Research (NCTR). FDA and NCTR retain ownership of this product.