ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockage.

@article{Wang2012ADMETEI,
  title={ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockage.},
  author={Sichao Wang and Youyong Li and Junmei Wang and Lei Chen and Lei Zhang and Huidong Yu and Tingjun Hou},
  journal={Molecular pharmaceutics},
  year={2012},
  volume={9 4},
  pages={996-1010}
}
Inhibition of the human ether-a-go-go related gene (hERG) potassium channel may result in QT interval prolongation, which causes severe cardiac side effects and is a major problem in clinical studies of drug candidates. The development of in silico tools to filter out potential hERG potassium channel blockers in early stages of the drug discovery process is of considerable interest. Here, a diverse set of 806 compounds with hERG inhibition data was assembled, and the binary hERG classification… CONTINUE READING
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