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

Aditya Sarkar, Arnav Bhavsar

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.

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Paper Citation


in Harvard Style

Sarkar A. and Bhavsar A. (2021). Virtual Screening of Pharmaceutical Compounds with hERG Inhibitory Activity (Cardiotoxicity) using Ensemble Learning.In Proceedings of the 14th International Joint Conference on Biomedical Engineering Systems and Technologies - Volume 1: BIOIMAGING, ISBN 978-989-758-490-9, pages 152-159. DOI: 10.5220/0010267701520159


in Bibtex Style

@conference{bioimaging21,
author={Aditya Sarkar and Arnav Bhavsar},
title={Virtual Screening of Pharmaceutical Compounds with hERG Inhibitory Activity (Cardiotoxicity) using Ensemble Learning},
booktitle={Proceedings of the 14th International Joint Conference on Biomedical Engineering Systems and Technologies - Volume 1: BIOIMAGING,},
year={2021},
pages={152-159},
publisher={SciTePress},
organization={INSTICC},
doi={10.5220/0010267701520159},
isbn={978-989-758-490-9},
}


in EndNote Style

TY - CONF

JO - Proceedings of the 14th International Joint Conference on Biomedical Engineering Systems and Technologies - Volume 1: BIOIMAGING,
TI - Virtual Screening of Pharmaceutical Compounds with hERG Inhibitory Activity (Cardiotoxicity) using Ensemble Learning
SN - 978-989-758-490-9
AU - Sarkar A.
AU - Bhavsar A.
PY - 2021
SP - 152
EP - 159
DO - 10.5220/0010267701520159