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Experimentally Validated hERG Pharmacophore Models as Cardiotoxicity Prediction Tools

https://doi.org/10.1021/ci5001955

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Prospective Validation of a Comprehensive In silico hERG Model and its Applications to Commercial Compound and Drug Databases

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Understanding of Molecular Substructures that Contribute to hERG K+ Channel Blockade: Synthesis and Biological Evaluation of E‐4031 Analogues

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Predicting Cyclooxygenase Inhibition by Three‐Dimensional Pharmacophoric Profiling. Part I: Model Generation, Validation and Applicability in Ethnopharmacology

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Pharmacophore Model Refinement for 11β‐Hydroxysteroid Dehydrogenase Inhibitors: Search for Modulators of Intracellular Glucocorticoid Concentrations

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Identifying hERG Potassium Channel Inhibitors by Machine Learning Methods

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Automated fast perfusion of Xenopus oocytes for drug screening

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Predicting the potency of hERG K+ channel inhibition by combining 3D-QSAR pharmacophore and 2D-QSAR models

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Efficient overlay of small organic molecules using 3D pharmacophores

inferredcites →https://doi.org/10.1007/s10822-006-9095-6openalex-snapshot

Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data

inferredcites →https://doi.org/10.1016/j.asoc.2010.09.010openalex-snapshot

Prediction of the hERG potassium channel inhibition potential with use of artificial neural networks

inferredcites →https://doi.org/10.1016/j.bbrc.2011.12.153openalex-snapshot

Pharmacophore modeling for hERG channel facilitation

inferredcites →https://doi.org/10.1016/j.bmc.2007.06.028openalex-snapshot

Estimation of hERG inhibition of drug candidates using multivariate property and pharmacophore SAR

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Brain-penetrating 2-aminobenzimidazole H1-antihistamines for the treatment of insomnia

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Tetrasubstituted pyridines as potent and selective AKT inhibitors: Reduced CYP450 and hERG inhibition of aminopyridines

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Novel benzothiophene H1-antihistamines for the treatment of insomnia

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Bioactive sulfoximines: Syntheses and properties of Vioxx® analogs

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Strategies for 3D pharmacophore-based virtual screening

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3D pharmacophores as tools for activity profiling

inferredcites →https://doi.org/10.1016/j.ejmech.2013.04.059openalex-snapshot

Indexing molecules for their hERG liability

inferredcites →https://doi.org/10.1016/j.jmgm.2013.10.001openalex-snapshot

Combining structure- and ligand-based approaches for studies of interactions between different conformations of the hERG K+ channel pore and known ligands

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Anti-addiction drug ibogaine inhibits voltage-gated ionic currents: A study to assess the drug's cardiac ion channel profile

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Evaluation of an in silico cardiac safety assay: Using ion channel screening data to predict QT interval changes in the rabbit ventricular wedge

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Relationships between preclinical cardiac electrophysiology, clinical QT interval prolongation and torsade de pointes for a broad range of drugs: evidence for a provisional safety margin in drug development

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Loratadine Blockade of K+ Channels in Human Heart: Comparison with Terfenadine under Physiological Conditions

inferredcites →https://doi.org/10.1016/s0022-3565(24)38946-3openalex-snapshot

Interactions of the 5-Hydroxytryptamine 3 Antagonist Class of Antiemetic Drugs with Human Cardiac Ion Channels

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Inhibitory Effects of Vesnarinone on Cloned Cardiac Delayed Rectifier K+ Channels Expressed in a Mammalian Cell Line

inferredcites →https://doi.org/10.1016/s0026-895x(24)12565-5openalex-snapshot

Cocaine Blocks HERG, but Not KvLQT1+minK, Potassium Channels

inferredcites →https://doi.org/10.1016/s1359-6446(04)03278-7openalex-snapshot

Predictive in silico modeling for hERG channel blockers

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LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters

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Pharmacophore Modeling and in Silico Screening for New P450 19 (Aromatase) Inhibitors

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Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

inferredcites →https://doi.org/10.1021/ci100081jopenalex-snapshot

In Silico Binary Classification QSAR Models Based on 4D-Fingerprints and MOE Descriptors for Prediction of hERG Blockage

inferredcites →https://doi.org/10.1021/ci100136bopenalex-snapshot

One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space

inferredcites →https://doi.org/10.1021/ci100409yopenalex-snapshot

Combined Receptor and Ligand-Based Approach to the Universal Pharmacophore Model Development for Studies of Drug Blockade to the hERG1 Pore Domain

inferredcites →https://doi.org/10.1021/ci200271dopenalex-snapshot

A Critical Assessment of Combined Ligand- and Structure-Based Approaches to hERG Channel Blocker Modeling

inferredcites →https://doi.org/10.1021/ci2005274openalex-snapshot

Comparative Analysis of Pharmacophore Screening Tools

inferredcites →https://doi.org/10.1021/ci300314kopenalex-snapshot

Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures

inferredcites →https://doi.org/10.1021/ci300353uopenalex-snapshot

Modeling of Open, Closed, and Open-Inactivated States of the hERG1 Channel: Structural Mechanisms of the State-Dependent Drug Binding

inferredcites →https://doi.org/10.1021/ci400308zopenalex-snapshot

hERG Me Out

inferredcites →https://doi.org/10.1021/jm0208875openalex-snapshot

Toward a Pharmacophore for Drugs Inducing the Long QT Syndrome: Insights from a CoMFA Study of HERG K+ Channel Blockers

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Direct Renin Inhibitors as a New Therapy for Hypertension

inferredcites →https://doi.org/10.1021/mp300023xopenalex-snapshot

ADMET Evaluation in Drug Discovery. 12. Development of Binary Classification Models for Prediction of hERG Potassium Channel Blockage

inferredcites →https://doi.org/10.1021/mp300156ropenalex-snapshot

QSAR Modeling and Data Mining Link Torsades de Pointes Risk to the Interplay of Extent of Metabolism, Active Transport, and hERG Liability

inferredcites →https://doi.org/10.1021/tx060230copenalex-snapshot

A Novel Approach Using Pharmacophore Ensemble/Support Vector Machine (PhE/SVM) for Prediction of hERG Liability

inferredcites →https://doi.org/10.1038/bjp.2008.195openalex-snapshot

In vitro models of proarrhythmia

inferredcites →https://doi.org/10.1038/nature04710openalex-snapshot

hERG potassium channels and cardiac arrhythmia

inferredcites →https://doi.org/10.1038/nprot.2008.230openalex-snapshot

Robotic multiwell planar patch-clamp for native and primary mammalian cells

inferredcites →https://doi.org/10.1038/nrd2552openalex-snapshot

High-throughput electrophysiology: an emerging paradigm for ion-channel screening and physiology

inferredcites →https://doi.org/10.1038/nrd4083openalex-snapshot

Revolution dawning in cardiotoxicity testing

inferredcites →https://doi.org/10.1038/sj.bjp.0702502openalex-snapshot

Inhibition of HERG channels stably expressed in a mammalian cell line by the antianginal agent perhexiline maleate

inferredcites →https://doi.org/10.1038/sj.bjp.0702800openalex-snapshot

Inhibition of the current of heterologously expressed HERG potassium channels by imipramine and amitriptyline

inferredcites →https://doi.org/10.1038/sj.bjp.0703470openalex-snapshot

Inhibition of HERG potassium channels by the antimalarial agent halofantrine

inferredcites →https://doi.org/10.1038/sj.bjp.0707306openalex-snapshot

In silicopharmacology for drug discovery: applications to targets and beyond

inferredcites →https://doi.org/10.1038/sj.bjp.0707356openalex-snapshot

State dependent dissociation of HERG channel inhibitors

inferredcites →https://doi.org/10.1042/bst0351060openalex-snapshot

hERG channel trafficking: novel targets in drug-induced long QT syndrome

inferredcites →https://doi.org/10.1080/1057563029001/4881openalex-snapshot

Extraction Studies ofTabernanthe IbogaandVoacanga Africana

inferredcites →https://doi.org/10.1081/dct-200064482openalex-snapshot

The Phenothiazine Drugs Inhibit hERG Potassium Channels

inferredcites →https://doi.org/10.1093/eurheartj/ehi092openalex-snapshot

Anti-HERG activity and the risk of drug-induced arrhythmias and sudden death

inferredcites →https://doi.org/10.1093/nar/gkr777openalex-snapshot

ChEMBL: a large-scale bioactivity database for drug discovery

inferredcites →https://doi.org/10.1111/j.1476-5381.2010.01159.xopenalex-snapshot

Trapping and dissociation of propafenone derivatives in HERG channels

inferredcites →https://doi.org/10.1111/j.1476-5381.2012.02200.xopenalex-snapshot

Computational assessment of drug‐induced effects on the electrocardiogram: from ion channel to body surface potentials

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Three-Dimensional Quantitative Structure-Activity Relationship for Inhibition of Human Ether-a-Go-Go-Related Gene Potassium Channel

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Voltage-Dependent Profile of Human Ether-a-go-go-Related Gene Channel Block Is Influenced by a Single Residue in the S6 Transmembrane Domain

inferredcites →https://doi.org/10.1136/heart.89.11.1363openalex-snapshot

Drug induced QT prolongation and torsades de pointes

inferredcites →https://doi.org/10.1152/physrev.00036.2011openalex-snapshot

hERG K + Channels: Structure, Function, and Clinical Significance

inferredcites →https://doi.org/10.1161/01.res.84.9.989openalex-snapshot

Mechanism of Block and Identification of the Verapamil Binding Domain to HERG Potassium Channels

inferredcites →https://doi.org/10.1517/17425250903055070openalex-snapshot

hERG-related drug toxicity and models for predicting hERG liability and QT prolongation

inferredcites →https://doi.org/10.1517/17425255.2010.489550openalex-snapshot

Machine learning algorithms for the prediction of hERG and CYP450 binding in drug development

inferredcites →https://doi.org/10.2174/15680266113139990036openalex-snapshot

Recent Developments in Computational Prediction of hERG Blockage

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Rifampicin Does not Significantly Affect the Expression of Small Heterodimer Partner in Primary Human Hepatocytes

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Toward a New Gold Standard for Early Safety: Automated Temperature-Controlled hERG Test on the PatchLiner®

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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In Silico Prediction of hERG Inhibition

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