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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...
Two classification models of 148 Aurora‐A kinase inhibitors were developed to separate active and weakly potent active inhibitors of Aurora‐A kinase. Each molecule was represented by 12 selected molecular descriptors calculated by the ADRIANA.Code. Then the classification models were built using a Kohonen’s Self‐Organizing Map (SOM) and a Support Vector Machine (SVM) method, respectively, which could...
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