A novel structure-based virtual screening model for the hERG channel blockers.

@article{Du2007ANS,
  title={A novel structure-based virtual screening model for the hERG channel blockers.},
  author={Lupei Du and Minyong Li and Qidong You and Lin Hammer Xia},
  journal={Biochemical and biophysical research communications},
  year={2007},
  volume={355 4},
  pages={889-94}
}
The hERG potassium channel is a key effector of cardiac repolarization and the blockade of this channel could cause arrhythmia. Thus, hERG channel blockade plays an important role for the potential pro-arrhythmic liability. In this report, binding of blockers to the hERG potassium channel is investigated using a combination of homology modeling, molecular docking, and molecular simulations, where blockade activities are evaluated using the linear regression model of GoldScore fitness. This… CONTINUE READING