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

https://doi.org/10.1021/mp300156r
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What this work says

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

inferredcites →https://doi.org/10.1002/9783527621460.ch4openalex-snapshot
hERG Channel Physiology and Drug‐Binding Structure–Activity Relationships
inferredcites →https://doi.org/10.1002/9783527621460.ch5openalex-snapshot
QSAR and Pharmacophores for Drugs Involved in hERG Blockage
inferredcites →https://doi.org/10.1002/cmdc.200700264openalex-snapshot
Modeling hERG and its Interactions with Drugs: Recent Advances in Light of Current Potassium Channel Simulations
inferredcites →https://doi.org/10.1002/cmdc.201000024openalex-snapshot
Prospective Validation of a Comprehensive In silico hERG Model and its Applications to Commercial Compound and Drug Databases
inferredcites →https://doi.org/10.1002/minf.200900075openalex-snapshot
Transporter‐Mediated Efflux Influences CNS Side Effects: ABCB1, from Antitarget to Target
inferredcites →https://doi.org/10.1002/minf.201000061openalex-snapshot
Best Practices for QSAR Model Development, Validation, and Exploitation
inferredcites →https://doi.org/10.1002/qsar.19930120103openalex-snapshot
Generating Optimal Linear PLS Estimations (GOLPE): An Advanced Chemometric Tool for Handling 3D‐QSAR Problems
inferredcites →https://doi.org/10.1007/s10822-005-8694-yopenalex-snapshot
Virtual Computational Chemistry Laboratory – Design and Description
inferredcites →https://doi.org/10.1007/s10822-007-9122-2openalex-snapshot
Understanding hERG inhibition with QSAR models based on a one-dimensional molecular representation
inferredcites →https://doi.org/10.1007/s11030-009-9117-0openalex-snapshot
Similarity-based SIBAR descriptors for classification of chemically diverse hERG blockers
inferredcites →https://doi.org/10.1007/s11095-004-9004-4openalex-snapshot
Predicting Drug Disposition via Application of BCS: Transport/Absorption/ Elimination Interplay and Development of a Biopharmaceutics Drug Disposition Classification System
inferredcites →https://doi.org/10.1016/0092-8674(95)90340-2openalex-snapshot
A mechanistic link between an inherited and an acquird cardiac arrthytmia: HERG encodes the IKr potassium channel
inferredcites →https://doi.org/10.1016/j.addr.2007.08.043openalex-snapshot
Predicting drug disposition, absorption/elimination/transporter interplay and the role of food on drug absorption
inferredcites →https://doi.org/10.1016/j.addr.2011.12.008openalex-snapshot
Improving the prediction of the brain disposition for orally administered drugs using BDDCS
inferredcites →https://doi.org/10.1016/j.bmc.2008.04.028openalex-snapshot
Support vector machines classification of hERG liabilities based on atom types
inferredcites →https://doi.org/10.1016/j.bmcl.2005.03.062openalex-snapshot
Predictive models for hERG potassium channel blockers
inferredcites →https://doi.org/10.1016/j.drudis.2008.12.006openalex-snapshot
Molecular fields in drug discovery: getting old or reaching maturity?
inferredcites →https://doi.org/10.1016/j.vascn.2006.09.003openalex-snapshot
Early evaluation of compound QT prolongation effects: A predictive 384-well fluorescence polarization binding assay for measuring hERG blockade
inferredcites →https://doi.org/10.1016/s0022-3565(24)29270-3openalex-snapshot
Rational Use of in Vitro P-glycoprotein Assays in Drug Discovery
inferredcites →https://doi.org/10.1016/s0022-3565(24)39030-5openalex-snapshot
Influence of Antipsychotic, Antiemetic, and Ca2+Channel Blocker Drugs on the Cellular Accumulation of the Anticancer Drug Daunorubicin: P-glycoprotein Modulation
inferredcites →https://doi.org/10.1016/s0166-1280(99)00360-7openalex-snapshot
Molecular fields in quantitative structure–permeation relationships: the VolSurf approach
inferredcites →https://doi.org/10.1016/s0960-894x(03)00196-3openalex-snapshot
Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches
inferredcites →https://doi.org/10.1016/s1359-6446(04)03278-7openalex-snapshot
Predictive in silico modeling for hERG channel blockers
inferredcites →https://doi.org/10.1021/ci010132ropenalex-snapshot
Reoptimization of MDL Keys for Use in Drug Discovery
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/ci100221gopenalex-snapshot
FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set
inferredcites →https://doi.org/10.1021/ci600253eopenalex-snapshot
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP): Theory and Application
inferredcites →https://doi.org/10.1021/ci700018yopenalex-snapshot
New and Original pKa Prediction Method Using Grid Molecular Interaction Fields
inferredcites →https://doi.org/10.1021/cn100007xopenalex-snapshot
Defining Desirable Central Nervous System Drug Space through the Alignment of Molecular Properties, in Vitro ADME, and Safety Attributes
inferredcites →https://doi.org/10.1021/jm00145a002openalex-snapshot
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
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
inferredcites →https://doi.org/10.1021/jm049227lopenalex-snapshot
Predicting Human Serum Albumin Affinity of Interleukin-8 (CXCL8) Inhibitors by 3D-QSPR Approach
inferredcites →https://doi.org/10.1021/jm060500oopenalex-snapshot
Common Pharmacophores for Uncharged Human Ether-a-go-go-Related Gene (hERG) Blockers
inferredcites →https://doi.org/10.1021/jm061469topenalex-snapshot
Design of Noncompetitive Interleukin-8 Inhibitors Acting on CXCR1 and CXCR2
inferredcites →https://doi.org/10.1021/jm101075vopenalex-snapshot
Design and Optimization of Benzimidazole-Containing Transient Receptor Potential Melastatin 8 (TRPM8) Antagonists
inferredcites →https://doi.org/10.1021/jm101421dopenalex-snapshot
A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields
inferredcites →https://doi.org/10.1021/jm801236nopenalex-snapshot
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
inferredcites →https://doi.org/10.1021/ml2001533openalex-snapshot
Aryltriflates as a Neglected Moiety in Medicinal Chemistry: A Case Study from a Lead Optimization of CXCL8 Inhibitors
inferredcites →https://doi.org/10.1021/mp2004912openalex-snapshot
pH-Dependent Solubility and Permeability Criteria for Provisional Biopharmaceutics Classification (BCS and BDDCS) in Early Drug Discovery
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/mp700124eopenalex-snapshot
hERG Classification Model Based on a Combination of Support Vector Machine Method and GRIND Descriptors
inferredcites →https://doi.org/10.1021/tx200099jopenalex-snapshot
A Comprehensive Support Vector Machine Binary hERG Classification Model Based on Extensive but Biased End Point hERG Data Sets
inferredcites →https://doi.org/10.1073/pnas.0605701104openalex-snapshot
Small-molecule agonists for the glucagon-like peptide 1 receptor
inferredcites →https://doi.org/10.1097/01.mjt.0000212895.35705.d9openalex-snapshot
Molecular Interaction Fields
inferredcites →https://doi.org/10.1124/dmd.110.032649openalex-snapshot
Prediction of Human Intestinal First-Pass Metabolism of 25 CYP3A Substrates from In Vitro Clearance and Permeability Data
inferredcites →https://doi.org/10.1124/dmd.30.11.1240openalex-snapshot
Involvement of CYP2J2 on the Intestinal First-Pass Metabolism of Antihistamine Drug, Astemizole
inferredcites →https://doi.org/10.1124/jpet.102.039255openalex-snapshot
Passive Permeability and P-Glycoprotein-Mediated Efflux Differentiate Central Nervous System (CNS) and Non-CNS Marketed Drugs
inferredcites →https://doi.org/10.1124/jpet.104.065201openalex-snapshot
Differential Involvement of Multidrug Resistance-Associated Protein 1 and P-Glycoprotein in Tissue Distribution and Excretion of Grepafloxacin in Mice
inferredcites →https://doi.org/10.1124/jpet.300.3.1063openalex-snapshot
Pharmacokinetic Role of P-Glycoprotein in Oral Bioavailability and Intestinal Secretion of Grepafloxacin in Vivo
inferredcites →https://doi.org/10.1124/jpet.301.2.427openalex-snapshot
Three-Dimensional Quantitative Structure-Activity Relationship for Inhibition of Human Ether-a-Go-Go-Related Gene Potassium Channel
inferredcites →https://doi.org/10.1126/science.7604285openalex-snapshot
HERG, a Human Inward Rectifier in the Voltage-Gated Potassium Channel Family
inferredcites →https://doi.org/10.1128/aac.21.5.730openalex-snapshot
Impairing effect of food on ketoconazole absorption
inferredcites →https://doi.org/10.1159/000107104openalex-snapshot
In vitro P-Glycoprotein-Mediated Transport of (R)-, (S)-, (R,S)-Methadone, LAAM and Their Main Metabolites
inferredcites →https://doi.org/10.1177/1087057108314610openalex-snapshot
High-Throughput Screening for Daunorubicin-Mediated Drug Resistance Identifies Mometasone Furoate as a Novel ABCB1-Reversal Agent
inferredcites →https://doi.org/10.1208/s12248-011-9290-9openalex-snapshot
BDDCS Applied to Over 900 Drugs
inferredcites →https://doi.org/10.1254/jphs.fpe0040101openalex-snapshot
Validation of a [3H]Astemizole Binding Assay in HEK293 Cells Expressing HERG K+ Channels
inferredcites →https://doi.org/10.2131/jts.35.393openalex-snapshot
Nonlinear classification of hERG channel inhibitory activity by unsupervised classification method
inferredcites →https://doi.org/10.2165/00003088-200241150-00002openalex-snapshot
Clinical Pharmacokinetics of Sertraline
inferredcites →https://doi.org/10.2174/138161206777585274openalex-snapshot
Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
inferredcites →https://doi.org/10.2174/138920010794328850openalex-snapshot
Targeting Intestinal Transporters for Optimizing Oral Drug Absorption
inferredcites →https://doi.org/10.6026/97320630006244openalex-snapshot
The open-access dataset for insilico cardiotoxicity prediction system

What points at this work

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

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Computational Approaches for Predicting hERG Activity
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A Review of Computational Methods in Predicting hERG Channel Blockers
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Toward a unifying strategy for the structure-based prediction of toxicological endpoints
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Compilation and physicochemical classification analysis of a diverse hERG inhibition database
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A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity
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Predicting Cardiotoxicity of Molecules Using Attention-Based Graph Neural Networks
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Benchmarking of Small Molecule Feature Representations for hERG, Nav1.5, and Cav1.2 Cardiotoxicity Prediction
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00616openalex-snapshot
General Purpose 2D and 3D Similarity Approach to Identify hERG Blockers
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c03072openalex-snapshot
25 Years of Cardiac Ion Channel QSAR: From hERG Dominance to Multi-Channel Modeling
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00769openalex-snapshot
Deep Learning-Based Prediction of Drug-Induced Cardiotoxicity
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.6b00471openalex-snapshot
ADMET Evaluation in Drug Discovery. 16. Predicting hERG Blockers by Combining Multiple Pharmacophores and Machine Learning Approaches
inferred← citeshttps://doi.org/10.1021/acs.orglett.9b02358openalex-snapshot
C–H Triflation of BINOL Derivatives Using DIH and TfOH
inferred← citeshttps://doi.org/10.1021/ci3002809openalex-snapshot
QSAR Models for P-Glycoprotein Transport Based on a Highly Consistent Data Set
inferred← citeshttps://doi.org/10.1021/ci400423copenalex-snapshot
Generative Topographic Mapping-Based Classification Models and Their Applicability Domain: Application to the Biopharmaceutics Drug Disposition Classification System (BDDCS)
inferred← citeshttps://doi.org/10.1021/ci400480sopenalex-snapshot
Fusing Dual-Event Data Sets for Mycobacterium tuberculosis Machine Learning Models and Their Evaluation
inferred← citeshttps://doi.org/10.1021/ci5001955openalex-snapshot
Experimentally Validated hERG Pharmacophore Models as Cardiotoxicity Prediction Tools
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Strategies to optimize drug half-life in lead candidate identification
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Promising tools for future drug discovery and development in antiarrhythmic therapy
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BDDCS Predictions, Self-Correcting Aspects of BDDCS Assignments, BDDCS Assignment Corrections, and Classification for more than 175 Additional Drugs
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Use of the Biopharmaceutics Drug Disposition Classification System (BDDCS) to Help Predict the Occurrence of Idiosyncratic Cutaneous Adverse Drug Reactions Associated with Antiepileptic Drug Usage
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Unlocking the Potential of Clustering and Classification Approaches: Navigating Supervised and Unsupervised Chemical Similarity
inferred← citeshttps://doi.org/10.1371/journal.pone.0069513openalex-snapshot
Integrated Analysis of Drug-Induced Gene Expression Profiles Predicts Novel hERG Inhibitors
inferred← citeshttps://doi.org/10.2174/15680266113139990036openalex-snapshot
Recent Developments in Computational Prediction of hERG Blockage
inferred← citeshttps://doi.org/10.2174/1568026614666140506124442openalex-snapshot
Tuning hERG Out: Antitarget QSAR Models for Drug Development
inferred← citeshttps://doi.org/10.2174/1570180819666220804110706openalex-snapshot
Prediction and Experimental Evaluation of the hERG Blocking Potential of Drugs Showing Clinical Signs of Cardiotoxicity
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Development of in silico models for the prediction of toxicity incorporating ADME information
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Reducing hERG Toxicity Using hERG Classification Model and Fragment-growing Network
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Reducing hERG Toxicity Using Reliable hERG Classification Model and Fragment Grow Model
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Reducing hERG Toxicity Using hERG Classification Model and Fragment-growing Network
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PLS and shape-based similarity analysis of maleimides – GSK-3 inhibitors
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Capsule Networks Showed Excellent Performance in the Classification of hERG Blockers/Nonblockers
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In Silico Prediction of hERG Inhibition
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Cartography of chemical space
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