Virtual Screening of Pharmaceutical Compounds with hERG Inhibitory Activity (Cardiotoxicity) using Ensemble Learning

Abstract

In silico prediction of cardiotoxicity with high sensitivity and specificity for potential drug molecules can be of immense value. Hence, building machine learning classification models, based on some features extracted from the molecular structure of drugs, which are capable of efficiently predicting cardiotoxicity is critical. In this paper, we consider the application of various machine learning approaches, and then propose an ensemble classifier for the prediction of molecular activity on a Drug Discovery Hackathon (DDH) (1st reference) dataset. We have used only 2-D descriptors of SMILE notations for our prediction. Our ensemble classification uses 5 classifiers (2 Random Forest Classifiers, 2 Support Vector Machines and a Dense Neural Network) and uses Max-Voting technique and Weighted-Average technique for final decision.