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Ensemble of structure and ligand-based classification models for hERG liability profiling

Drug-induced cardiotoxicity represents one of the most critical safety concerns in the early stages of drug development. The blockade of the human ether-à-go-go-related potassium channel (hERG) is the most frequent cause of cardiotoxicity, as it is associated to long QT syndrome which can lead to fa...

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Principais autores: Serena Vittorio, Filippo Lunghini, Alessandro Pedretti, Giulio Vistoli, Andrea R. Beccari
Format: Artigo
Sprog:Inglês
Udgivet: Frontiers Media S.A. 2023-03-01
Serier:Frontiers in Pharmacology
Fag:
hERG
cardiotoxicity
predictive toxicology
machine learning
random forest
docking
Online adgang:https://www.frontiersin.org/articles/10.3389/fphar.2023.1148670/full
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