Cargando…

Ligand-based prediction of hERG-mediated cardiotoxicity based on the integration of different machine learning techniques

Drug-induced cardiotoxicity is a common side effect of drugs in clinical use or under postmarket surveillance and is commonly due to off-target interactions with the cardiac human-ether-a-go-go-related (hERG) potassium channel. Therefore, prioritizing drug candidates based on their hERG blocking pot...

Descripción completa

Detalles Bibliográficos
Autores principales:	Delre, Pietro, Lavado, Giovanna J., Lamanna, Giuseppe, Saviano, Michele, Roncaglioni, Alessandra, Benfenati, Emilio, Mangiatordi, Giuseppe Felice, Gadaleta, Domenico
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Pharmacology
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9483173/ https://www.ncbi.nlm.nih.gov/pubmed/36133824 http://dx.doi.org/10.3389/fphar.2022.951083

Ejemplares similares

Structure-Based Prediction of hERG-Related Cardiotoxicity: A Benchmark Study
por: Creanza, Teresa Maria, et al.
Publicado: (2021)

GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design
por: Lamanna, Giuseppe, et al.
Publicado: (2023)

Repurposing Known Drugs as Covalent and Non-covalent Inhibitors of the SARS-CoV-2 Papain-Like Protease
por: Delre, Pietro, et al.
Publicado: (2020)

Computational determination of hERG-related cardiotoxicity of drug candidates
por: Lee, Hyang-Mi, et al.
Publicado: (2019)

A Comparative Molecular Dynamics Study of Selected Point Mutations in the Shwachman–Bodian–Diamond Syndrome Protein SBDS
por: Spinetti, Elena, et al.
Publicado: (2022)

Prediction of the Neurotoxic Potential of Chemicals Based on Modelling of Molecular Initiating Events Upstream of the Adverse Outcome Pathways of (Developmental) Neurotoxicity
por: Gadaleta, Domenico, et al.
Publicado: (2022)

Ensemble of structure and ligand-based classification models for hERG liability profiling
por: Vittorio, Serena, et al.
Publicado: (2023)

Psilocybin Therapy of Psychiatric Disorders Is Not Hampered by hERG Potassium Channel–Mediated Cardiotoxicity
por: Hackl, Benjamin, et al.
Publicado: (2021)

SAR and QSAR modeling of a large collection of LD(50) rat acute oral toxicity data
por: Gadaleta, Domenico, et al.
Publicado: (2019)

The electric heart of hERG
por: Islas, León D.
Publicado: (2013)

An Update on the Structure of hERG
por: Butler, Andrew, et al.
Publicado: (2020)

More Is Always Better Than One: The N-Terminal Domain of the Spike Protein as Another Emerging Target for Hampering the SARS-CoV-2 Attachment to Host Cells
por: Di Gaetano, Sonia, et al.
Publicado: (2021)

Endocannabinoid Degradation Enzyme Inhibitors as Potential Antipsychotics: A Medicinal Chemistry Perspective
por: Mangiatordi, Giuseppe Felice, et al.
Publicado: (2023)

Using the Correlation Intensity Index to Build a Model of Cardiotoxicity of Piperidine Derivatives
por: Toropova, Alla P., et al.
Publicado: (2023)

Quantitative Structure-Activity Relationship Modeling of the Amplex Ultrared Assay to Predict Thyroperoxidase Inhibitory Activity
por: Gadaleta, Domenico, et al.
Publicado: (2021)

CardioTox net: a robust predictor for hERG channel blockade based on deep learning meta-feature ensembles
por: Karim, Abdul, et al.
Publicado: (2021)

The N-linker region of hERG1a upregulates hERG1b potassium channels
por: Johnson, Ashley A., et al.
Publicado: (2022)

A KNIME Workflow to Assist the Analogue Identification for Read-Across, Applied to Aromatase Activity
por: Caballero Alfonso, Ana Yisel, et al.
Publicado: (2023)

hERG1a N-terminal eag domain–containing polypeptides regulate homomeric hERG1b and heteromeric hERG1a/hERG1b channels: A possible mechanism for long QT syndrome
por: Trudeau, Matthew C., et al.
Publicado: (2011)

Support Vector Machine model for hERG inhibitory activities based on the integrated hERG database using descriptor selection by NSGA-II
por: Ogura, Keiji, et al.
Publicado: (2019)

Electrophysiological characterization of the modified hERG(T) potassium channel used to obtain the first cryo‐EM hERG structure
por: Zhang, Yihong, et al.
Publicado: (2020)

QSAR Models for Human Carcinogenicity: An Assessment Based on Oral and Inhalation Slope Factors
por: Toma, Cosimo, et al.
Publicado: (2020)

An Insight into the Potassium Currents of hERG and Their Simulation
por: Guidelli, Rolando
Publicado: (2023)

Stereoselective Blockage of Quinidine and Quinine in the hERG Channel and the Effect of Their Rescue Potency on Drug-Induced hERG Trafficking Defect
por: Yan, Meng, et al.
Publicado: (2016)

QSAR Development for Plasma Protein Binding: Influence of the Ionization State
por: Toma, Cosimo, et al.
Publicado: (2018)

Computational Tool for Fast in silico Evaluation of hERG K(+) Channel Affinity
por: Chemi, Giulia, et al.
Publicado: (2017)

The Interaction between hERG1 and β1 Integrins Modulates hERG1 Current in Different Pathological Cell Models
por: Chioccioli Altadonna, Ginevra, et al.
Publicado: (2022)

hERG Blockade Prediction by Combining Site Identification by Ligand Competitive Saturation and Physicochemical Properties
por: Goel, Himanshu, et al.
Publicado: (2022)

Na(+) Permeation and Block of hERG Potassium Channels
por: Gang, Hongying, et al.
Publicado: (2006)

Stereoselective Inhibition of the hERG1 Potassium Channel
por: Grilo, Liliana Sintra, et al.
Publicado: (2010)

Voltage-Dependent Gating of hERG Potassium Channels
por: Cheng, Yen May, et al.
Publicado: (2012)

Long-Chain Acylcarnitines Regulate the hERG Channel
por: Ferro, Fabio, et al.
Publicado: (2012)

hERG channel function: beyond long QT
por: Babcock, Joseph J, et al.
Publicado: (2013)

Towards a complete structure of the hERG channel
por: Schmidtke, Peter, et al.
Publicado: (2013)

Ion Conduction through the hERG Potassium Channel
por: Ceccarini, Luisa, et al.
Publicado: (2012)

Kv4.3 Modulates the Distribution of hERG
por: Zhao, Xiao-Jing, et al.
Publicado: (2017)

Lipid regulation of hERG1 channel function
por: Miranda, Williams E., et al.
Publicado: (2021)

Characterization of hERG1 channel role in mouse colorectal carcinogenesis
por: Fiore, Antonella, et al.
Publicado: (2013)

Trafficking-Deficient G572R-hERG and E637K-hERG Activate Stress and Clearance Pathways in Endoplasmic Reticulum
por: Wang, Ying, et al.
Publicado: (2012)

Mitragynine, an euphoric compound inhibits hERG1a/1b channel current and upregulates the complexation of hERG1a-Hsp90 in HEK293-hERG1a/1b cells
por: Tay, Yea Lu, et al.
Publicado: (2019)

Cannot write session to /tmp/vufind_sessions/sess_f2hiifti41ea235rsk3mfsff0q