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Potassium Channel Blockers

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ADMET Evaluation in Drug Discovery. 16. Predicting hERG Blockers by Combining Multiple Pharmacophores and Machine Learning Approaches.

Molecular pharmaceutics 27379394
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...
Bayes Theorem Cluster Analysis Drug Discovery Machine Learning Models, Molecular Potassium Channel Blockers Quantitative Structure-Activity Relationship Support Vector Machine
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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 31347753
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 ...
Electrocardiography Ether-A-Go-Go Potassium Channels Humans Neural Networks, Computer Phenethylamines Potassium Channel Blockers Sulfonamides
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The Study on the hERG Blocker Prediction Using Chemical Fingerprint Analysis.

Molecules (Basel, Switzerland) 32512802
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,...
Algorithms Computer Simulation Drug Discovery Ether-A-Go-Go Potassium Channels Humans Machine Learning Models, Molecular Potassium Channel Blockers Quantitative Structure-Activity Relationship
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Prediction of hERG potassium channel blockage using ensemble learning methods and molecular fingerprints.

Toxicology letters 32629073
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...
Algorithms Animals Area Under Curve Cardiotoxicity CHO Cells Cricetinae Cricetulus Databases, Factual ERG1 Potassium Channel Humans Machine Learning Models, Molecular Peptide Mapping Potassium Channel Blockers Predictive Value of Tests Support Vector Machine
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TSSF-hERG: A machine-learning-based hERG potassium channel-specific scoring function for chemical cardiotoxicity prediction.

Toxicology 34757159
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...
Algorithms Cardiotoxicity ERG1 Potassium Channel Humans Machine Learning Molecular Docking Simulation Potassium Channel Blockers Protein Binding
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BayeshERG: a robust, reliable and interpretable deep learning model for predicting hERG channel blockers.

Briefings in bioinformatics 35709752
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...
Bayes Theorem Deep Learning Ether-A-Go-Go Potassium Channels Humans Potassium Channel Blockers Reproducibility of Results
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In silico prediction of hERG blockers using machine learning and deep learning approaches.

Journal of applied toxicology : JAT 37093028
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...
Animals Deep Learning Ether-A-Go-Go Potassium Channels Humans Machine Learning Mammals Potassium Channel Blockers Quantitative Structure-Activity Relationship
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Machine learning and deep learning approaches for enhanced prediction of hERG blockade: a comprehensive QSAR modeling study.

Expert opinion on drug metabolism & toxicology 38968091
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...
Algorithms Cardiotoxicity Deep Learning Drug Development Ether-A-Go-Go Potassium Channels Humans Machine Learning Potassium Channel Blockers Quantitative Structure-Activity Relationship
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hERGBoost: A gradient boosting model for quantitative IC prediction of hERG channel blockers.

Computers in biology and medicine 39550914
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...
Algorithms Drug Discovery ERG1 Potassium Channel Ether-A-Go-Go Potassium Channels Humans Inhibitory Concentration 50 Machine Learning Potassium Channel Blockers
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GraphDeep-hERG: Graph Neural Network PharmacoAnalytics for Assessing hERG-Related Cardiotoxicity.

Pharmaceutical research 40140128
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...
Action Potentials Algorithms Cardiotoxicity Computer Simulation Deep Learning ERG1 Potassium Channel Ether-A-Go-Go Potassium Channels Graph Neural Networks Humans Machine Learning Neural Networks, Computer Potassium Channel Blockers
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