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NCTR Research Highlights

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Current Highlight from February 13, 2017

Development of Computational Models of hERG Potassium Channel Binding       
 

NCTR scientists developed a novel computational 3D-SDAR (Three-Dimensional Spectral Data-Activity Relationship) model to predict the ability of a chemical to bind the hERG potassium channel. The model was developed and validated using a set of 180 hERG channel inhibitors and the predictive power of the model was demonstrated to be 0.77 when tested against an external prediction set of 57 drugs and drug derivatives. Importantly, the model identified a three-center toxicophore composed of two aromatic rings and an amino group, which is similar to the toxicophore previously reported for chemicals that lead to phospholipidosis. Drugs in development are screened for hERG binding activity since a number of drugs have been removed from the market due to cardiovascular toxicity related to potassium channel inhibition. A manuscript describing this study is available online at Journal of Molecular Graphics and Modelingdisclaimer icon.

For more information, please contact Iva Stoyanova-Slavova, Ph.D., Innovative Safety and Technologies Branch, Division of Systems Biology, FDA/NCTR.  

Contact FDA

870-543-7000
National Center for Toxicological Research

Food and Drug Administration

3900 NCTR Road

Jefferson, AR 72079

Page Last Updated: 02/14/2017
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