AIMC Topic: Potassium Channel Blockers
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GraphDeep-hERG: Graph Neural Network PharmacoAnalytics for Assessing hERG-Related Cardiotoxicity.
Pharmaceutical research
Mar 26, 2025
PURPOSE: The human Ether-a-go-go Related-Gene (hERG) encodes rectifying potassium channels that play a significant role during action potential repolarization of cardiomyocytes. Blockade of the hERG channel by off-target drugs can lead to long QT syn...
hERGBoost: A gradient boosting model for quantitative IC prediction of hERG channel blockers.
Computers in biology and medicine
Nov 16, 2024
The human ether-a-go-go-related gene (hERG) potassium channel is pivotal in drug discovery due to its susceptibility to blockage by drug candidate molecules, which can cause severe cardiotoxic effects. Consequently, identifying and excluding potentia...
Machine learning and deep learning approaches for enhanced prediction of hERG blockade: a comprehensive QSAR modeling study.
Expert opinion on drug metabolism & toxicology
Jul 10, 2024
BACKGROUND: Cardiotoxicity is a major cause of drug withdrawal. The hERG channel, regulating ion flow, is pivotal for heart and nervous system function. Its blockade is a concern in drug development. Predicting hERG blockade is essential for identify...
In silico prediction of hERG blockers using machine learning and deep learning approaches.
Journal of applied toxicology : JAT
May 6, 2023
The human ether-à-go-go-related gene (hERG) is associated with drug cardiotoxicity. If the hERG channel is blocked, it will lead to prolonged QT interval and cause sudden death in severe cases. Therefore, it is important to evaluate the hERG-blocking...
TSSF-hERG: A machine-learning-based hERG potassium channel-specific scoring function for chemical cardiotoxicity prediction.
Toxicology
Oct 29, 2021
The human ether-à-go-go-related gene (hERG) encodes the Kv11.1 voltage-gated potassium ion (K) channel that conducts the rapidly activating delayed rectifier current (I) in cardiomyocytes to regulate the repolarization process. Some drugs, as blocker...
Prediction of hERG potassium channel blockage using ensemble learning methods and molecular fingerprints.
Toxicology letters
Jul 3, 2020
The human ether-a-go-go-related gene (hERG) encodes a tetrameric potassium channel called Kv11.1. This channel can be blocked by certain drugs, which leads to long QT syndrome, causing cardiotoxicity. This is a significant problem during drug develop...
The Study on the hERG Blocker Prediction Using Chemical Fingerprint Analysis.
Molecules (Basel, Switzerland)
Jun 4, 2020
Human ether-a-go-go-related gene (hERG) potassium channel blockage by small molecules may cause severe cardiac side effects. Thus, it is crucial to screen compounds for activity on the hERG channels early in the drug discovery process. In this study,...
Classification of drug-induced hERG potassium-channel block from electrocardiographic T-wave features using artificial neural networks.
Annals of noninvasive electrocardiology : the official journal of the International Society for Holter and Noninvasive Electrocardiology, Inc
Jul 26, 2019
BACKGROUND: Human ether-à-go-go-related gene (hERG) potassium-channel block represents a harmful side effect of drug therapy that may cause torsade de pointes (TdP). Analysis of ventricular repolarization through electrocardiographic T-wave features ...
ADMET Evaluation in Drug Discovery. 16. Predicting hERG Blockers by Combining Multiple Pharmacophores and Machine Learning Approaches.
Molecular pharmaceutics
Jul 18, 2016
Blockade of human ether-à-go-go related gene (hERG) channel by compounds may lead to drug-induced QT prolongation, arrhythmia, and Torsades de Pointes (TdP), and therefore reliable prediction of hERG liability in the early stages of drug design is qu...
BayeshERG: a robust, reliable and interpretable deep learning model for predicting hERG channel blockers.
Briefings in bioinformatics
Jul 18, 2022
Unintended inhibition of the human ether-à-go-go-related gene (hERG) ion channel by small molecules leads to severe cardiotoxicity. Thus, hERG channel blockage is a significant concern in the development of new drugs. Several computational models hav...
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