CIENCIASMEDICASNEWS: NCTR Publications > NCTR Research Highlights

viernes, 17 de febrero de 2017

NCTR Publications > NCTR Research Highlights

NCTR Publications > NCTR Research Highlights

National Center for Toxicological Researh log with FDA on left side

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 Modeling