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Human ether‐a‐go‐go‐related gene (hERG) K+ channel blockage may cause severe cardiac side‐effects and has become a serious issue in safety evaluation of drug candidates. Therefore, improving the ability to avoid undesirable hERG activity in the early stage of drug discovery is of significant importance. The purpose of this study was to build predictive models of hERG activity by deep neural networks...
Data mining methods based on machine learning play an increasingly important role in drug design and discovery. In the current work, eight machine learning methods including decision trees, k‐Nearest neighbor, support vector machines, random forests, extremely randomized trees, AdaBoost, gradient boosting trees, and XGBoost were evaluated comprehensively through a case study of ACC inhibitor data...
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