In silico prediction of hERG potassium channel blockage by chemical category approaches
Chen Zhang, Yuan Zhou, Shikai Gu, Zengrui Wu, Wenjie Wu, Changming Liu, Kaidong Wang, Guixia Liu, Weihua Li, Philip W. Lee, Yun Tang · Toxicology Research · 2016
NN and SVM methods were better than the others for model building. Furthermore, six privileged substructures were identified using information gain and frequency analysis methods, which could be regarded as structural alerts of cardiac toxicity mediated by hERG channel blockage.