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Keywords:

  • Human ether-a-go-go related (hERG);
  • Probabilistic classification;
  • Naive Bayes (NB);
  • Kernelised naive Bayes (KNB);
  • Parzen-window based model (PWM)

Abstract

The US Food and Drug Administration (FDA) require in vitro human ether-a-go-go related (hERG) ion channel affinity tests for all drug candidates prior to clinical trials. In this study, probabilistic-based methods were employed to develop prediction models on hERG inhibition prediction, which are different from traditional QSAR models that are mainly based on supervised ‘hard point’ (HP) classification approaches giving ‘yes/no’ answers. The obtained models can ‘ascertain’ whether or not a given set of compounds can block hERG ion channels. The results presented indicate that the proposed probabilistic-based method can be a valuable tool for ranking compounds with respect to their potential cardio-toxicity and will be promising for other toxic property predictions.