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Tox (ADME-Tox) prediction

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hERG
The understanding of the chemical requirements for hERG blockade is s a topic of huge interest in drug design since the human ether-a-go-go related gene (hERG) potassium channel is a key cardiac ion channel that regulates the duration of the plateau phase of the cardiac action potential. Delayed activation of hERG due to chemical blockade, or certain types of inherited dysfunction, results in increased duration of ventricular repolarization, appearing as a prolongation of the time interval between the Q and T waves (LQT) in the electrocardiogram. LQT is considered a major risk factor for torsades de pointes, a life-threatening arrhythmia.


  • GRIND-based 3D-QSAR model of hERG blockage
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