Article

Utilizing Heteroatom Types and Numbers from Extensive Ligand Libraries to Develop Novel hERG Blocker QSAR Models Using Machine Learning-based Classifiers

2023-08-07

Abstract excerpt

The human Ether-à-go-go Related Gene (hERG) channel plays a crucial role in membrane repolarization. Any disruptions in its function can lead to severe cardiovascular disorders like long QT syndrome (LQTS), which increases the risk of serious cardiovascular problems such as tachyarrhythmia and sudden cardiac death. Drug-induced LQTS is a significant concern and has resulted in drug withdrawals in the past. The mai...

Topics

Open a Topic to create a Post that cites this publication.

Identifiers and source

Literature Corpus work: 1eef00f5-bf06-51bd-86e1-e57d35d50559
DOI: 10.1101/2023.08.05.552121

Open publication

Related research

Semantic proximity does not establish scientific evidence.

Click a neighbor to travelStep 1 · 12 closest

Utilizing Heteroatom Types and Numbers from Extensive Ligand Libraries to Develop Novel hERG Blocker QSAR Models Using Machine Learning-based ClassifiersDOI 10.1101/2023.08.05.552121Read

Combining Multi-Dimensional Molecular Fingerprints to Predict hERG Cardiotoxicity of CompoundsSemantic proximity Read

hERG Blockade Prediction by Combining Site Identification by Ligand Competitive Saturation and Physicochemical PropertiesSemantic proximity Read

Critical Assessment of Artificial Intelligence Methods for Prediction of hERG Channel Inhibition in the ‘Big Data’ EraSemantic proximity Read

Reducing hERG Toxicity Using hERG Classification Model and Fragment-growing NetworkSemantic proximity Read

Unveiling Optimal Molecular Features for hERG Insights with Automatic Machine LearningSemantic proximity Read

Docking model of drug binding to the human ether-à-go-go potassium channel guided by tandem dimer mutant patch-clamp data: a synergic approach.Semantic proximity Read

Physicochemical features of the HERG channel drug binding site.Semantic proximity Read

The impact of uncertainty in hERG binding mechanism on <i>in silico</i> predictions of drug-induced proarrhythmic riskSemantic proximity Read

Computational screening, ensemble docking and pharmacophore analysis of potential gefitinib analogues against epidermal growth factor receptor.Semantic proximity Read

Targeting natural compounds against HER2 kinase domain as potential anticancer drugs applying pharmacophore based molecular modelling approachesSemantic proximity Read

Molecular determinants for activation of human ether-à-go-go-related gene 1 potassium channels by 3-nitro-n-(4-phenoxyphenyl) benzamide.Semantic proximity Read

Overcoming challenges of HERG potassium channel liability through rational design: Eag1 inhibitors for cancer treatmentSemantic proximity Read