hERG toxicity prediction in early drug discovery using extreme gradient boosting and isometric stratified ensemble mapping

hERG toxicity prediction in early drug discovery using extreme gradient boosting and isometric stratified ensemble mapping

Abstract Blockade of the human Ether-à-go-go Related Gene (hERG) potassium channel by small molecules can prolong the QT interval, leading to fatal cardiotoxicity. Numerous drugs have been withdrawn from the market due to cardiac side effects, underscoring the need for early identification of hERG t...

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Bibliographic Details
Main Authors: Gabriela Falcón-Cano, Aliuska Morales-Helguera, Heather Lambert, Miguel-Ángel Cabrera-Pérez, Christophe Molina
Format: Article
Language:English
Published: Nature Portfolio 2025-05-01
Series:Scientific Reports
Subjects:
Machine learning
Ensemble methods
Imbalanced dataset
Applicability domain
Variable selection
Online Access:https://doi.org/10.1038/s41598-025-99766-3
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https://doi.org/10.1038/s41598-025-99766-3

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