Key result
A multiscale simulation system combining molecular docking on hERG and KCNQ1 with electrophysiological models correctly predicted cardiotoxic effects of compounds that classic hERG models misclassified.
Population
Computational models of potassium channels (hERG and KCNQ1), cardiomyocytes, and ventricular tissue
Comparison
Multiscale simulation system combining molecular… vs Classic hERG-based models
Design
Preclinical
Authors
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Reliance on hERG alone risks false arrhythmia predictions in screening; leaves open the value of multi-channel models for cardiac safety assessment.
A novel multiscale simulation system improves the preclinical prediction of drug-induced cardiotoxicity compared to classic hERG-only models by integrating molecular and electrophysiological data.
Obiol‐Pardo et al. (2011) studied Drug-induced ventricular arrhythmia. Multiscale simulation system vs. Classic hERG-based models was evaluated on Prediction of drug-induced cardiotoxicity. A multiscale simulation system combining molecular docking on hERG and KCNQ1 with electrophysiological models correctly predicted cardiotoxic effects of compounds that classic hERG models misclassified.
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