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Similarity-Based Classifier Using Topomers to Provide a Knowledge Base for hERG Channel Inhibition

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

inferredcites →https://doi.org/10.1002/1439-7633(20020503)3:5<455::aid-cbic455>3.0.co;2-lopenalex-snapshot

A Virtual Screening Method for Prediction of the hERG Potassium Channel Liability of Compound Libraries

inferredcites →https://doi.org/10.1002/cmdc.200500047openalex-snapshot

An Accurate and Interpretable Bayesian Classification Model for Prediction of hERG Liability

inferredcites →https://doi.org/10.1002/cmdc.200500099openalex-snapshot

In Silico Classification of hERG Channel Blockers: a Knowledge‐Based Strategy

inferredcites →https://doi.org/10.1002/cmdc.200700221openalex-snapshot

A Composite Model for hERG Blockade

inferredcites →https://doi.org/10.1002/med.20019openalex-snapshot

QT prolongation through hERG K+ channel blockade: Current knowledge and strategies for the early prediction during drug development

inferredcites →https://doi.org/10.1007/978-1-4020-9119-3_5openalex-snapshot

Introduction to Genetic Algorithms

inferredcites →https://doi.org/10.1007/s002280050714openalex-snapshot

QT-interval prolongation by non-cardiac drugs: lessons to be learned from recent experience

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/10.1016/0005-2795(75)90109-9openalex-snapshot

Comparison of the predicted and observed secondary structure of T4 phage lysozyme

inferredcites →https://doi.org/10.1016/b978-0-12-213810-2.x5000-2openalex-snapshot

Genetic Algorithms in Molecular Modeling

inferredcites →https://doi.org/10.1016/j.bmc.2004.02.003openalex-snapshot

A model for identifying HERG K+ channel blockers

inferredcites →https://doi.org/10.1016/j.bmc.2006.03.043openalex-snapshot

Determination of hERG channel blockers using a decision tree

inferredcites →https://doi.org/10.1016/j.bmc.2008.01.017openalex-snapshot

A binary QSAR model for classification of hERG potassium channel blockers

inferredcites →https://doi.org/10.1016/j.ceca.2004.01.008openalex-snapshot

Drugs, hERG and sudden death

inferredcites →https://doi.org/10.1016/j.vascn.2006.02.003openalex-snapshot

Optimisation and validation of a medium-throughput electrophysiology-based hERG assay using IonWorks™ HT

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/s0968-0896(03)00819-8openalex-snapshot

Publisher's Announcement—new Regional Editor for Bioorganic & Medicinal Chemistry

inferredcites →https://doi.org/10.1016/s1056-8719(03)00041-8openalex-snapshot

Troubleshooting problems with in vitro screening of drugs for QT interval prolongation using HERG K+ channels expressed in mammalian cell lines and Xenopus oocytes

inferredcites →https://doi.org/10.1016/s1093-3263(01)00146-2openalex-snapshot

dbtop: Topomer similarity searching of conventional structure databases

inferredcites →https://doi.org/10.1016/s1359-6446(04)03064-8openalex-snapshot

Patch clamping by numbers

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/ci049961dopenalex-snapshot

Topomers: A Validated Protocol for Their Self-Consistent Generation

inferredcites →https://doi.org/10.1021/ci060117sopenalex-snapshot

On Outliers and Activity CliffsWhy QSAR Often Disappoints

inferredcites →https://doi.org/10.1021/ci7000633openalex-snapshot

Gaussian Processes: A Method for Automatic QSAR Modeling of ADME Properties

inferredcites →https://doi.org/10.1021/ci7004093openalex-snapshot

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

inferredcites →https://doi.org/10.1021/ci8001414openalex-snapshot

Assessing How Well a Modeling Protocol Captures a Structure−Activity Landscape

inferredcites →https://doi.org/10.1021/ci960151eopenalex-snapshot

Clustering of Large Databases of Compounds: Using the MDL “Keys” as Structural Descriptors

inferredcites →https://doi.org/10.1021/ja993663topenalex-snapshot

Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water

inferredcites →https://doi.org/10.1021/jm020155copenalex-snapshot

Do Structurally Similar Molecules Have Similar Biological Activity?

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/jm049254bopenalex-snapshot

Greater Than the Sum of Its Parts: Combining Models for Useful ADMET Prediction

inferredcites →https://doi.org/10.1021/jm0705713openalex-snapshot

SAR Index: Quantifying the Nature of Structure−Activity Relationships

inferredcites →https://doi.org/10.1021/jm800867gopenalex-snapshot

Structure−Activity Relationship Anatomy by Network-like Similarity Graphs and Local Structure−Activity Relationship Indices

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/10.1038/nature04710openalex-snapshot

hERG potassium channels and cardiac arrhythmia

inferredcites →https://doi.org/10.1073/pnas.91.8.3438openalex-snapshot

A family of potassium channel genes related to eag in Drosophila and mammals.

inferredcites →https://doi.org/10.1093/toxsci/kfh082openalex-snapshot

Prediction of Torsade-Causing Potential of Drugs by Support Vector Machine Approach No funding was used to assist in conducting the study and the authors do not have any conflicts of interest directly relevant to the contents of the manuscript.

inferredcites →https://doi.org/10.1097/00001573-200201000-00007openalex-snapshot

Cellular mechanisms underlying the long QT syndrome

inferredcites →https://doi.org/10.1111/j.1747-0285.2006.00379.xopenalex-snapshot

A QSAR Model of hERG Binding Using a Large, Diverse, and Internally Consistent Training Set

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/10.1177/1087057104272295openalex-snapshot

Differential Inhibition of Inducible T Cell Cytokine Secretion by Potent Iron Chelators

inferredcites →https://doi.org/10.1177/1087057104272394openalex-snapshot

Identifying Modulators of hERG Channel Activity Using the PatchXpress® Planar Patch Clamp

inferredcites →https://doi.org/10.1177/1087057105281365openalex-snapshot

Using Extended-Connectivity Fingerprints with Laplacian-Modified Bayesian Analysis in High-Throughput Screening Follow-Up

inferredcites →https://doi.org/10.2174/092986707782794087openalex-snapshot

Predictive Models for hERG Channel Blockers: Ligand-Based and Structure-Based Approaches

inferredcites →https://doi.org/10.2174/1573409053585663openalex-snapshot

Assessing QSAR Limitations - A Regulatory Perspective

What points at this work

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

inferred← citeshttps://doi.org/10.1002/9781119282594.ch3openalex-snapshot

Computational Approaches for Predicting hERG Activity

inferred← citeshttps://doi.org/10.1002/minf.201200011openalex-snapshot

Probability Based hERG Blocker Classifiers

inferred← citeshttps://doi.org/10.1007/978-3-642-19922-6_3openalex-snapshot

Advanced Molecular Modeling Techniques Applied to Ion Channels Blockers

inferred← citeshttps://doi.org/10.1007/s10822-009-9310-3openalex-snapshot

Herman Skolnik award symposium honoring Yvonne Martin

inferred← citeshttps://doi.org/10.1007/s10822-010-9330-zopenalex-snapshot

Tautomers and topomers: challenging the uncertainties of direct physicochemical modeling

inferred← citeshttps://doi.org/10.1016/j.addr.2015.03.003openalex-snapshot

Computational investigations of hERG channel blockers: New insights and current predictive models

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/bk-2016-1222.ch014openalex-snapshot

Steps Toward a Virtual Rat: Predictive Absorption, Distribution, Metabolism, and Toxicity Models

inferred← citeshttps://doi.org/10.1021/ci100081jopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/ci300060bopenalex-snapshot

Predictive Toxicology Modeling: Protocols for Exploring hERG Classification and Tetrahymena pyriformis End Point Predictions

inferred← citeshttps://doi.org/10.1021/ci400308zopenalex-snapshot

hERG Me Out

inferred← citeshttps://doi.org/10.1021/ci500585wopenalex-snapshot

Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction

inferred← citeshttps://doi.org/10.1021/ci9000794openalex-snapshot

Bias-Correction of Regression Models: A Case Study on hERG Inhibition

inferred← citeshttps://doi.org/10.1021/jm4004285openalex-snapshot

QSAR Modeling: Where Have You Been? Where Are You Going To?

inferred← citeshttps://doi.org/10.1021/jm500317aopenalex-snapshot

Matched Molecular Pair Analysis: Significance and the Impact of Experimental Uncertainty

inferred← citeshttps://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

inferred← citeshttps://doi.org/10.1080/1062936x.2012.742135openalex-snapshot

Towardsin silicoidentification of the human ether-a-go-go-related gene channel blockers: discriminative vs. generative classification models

inferred← citeshttps://doi.org/10.1124/pr.112.007336openalex-snapshot

Computational Methods in Drug Discovery

inferred← citeshttps://doi.org/10.1186/1758-2946-1-19openalex-snapshot

Application of 3D Zernike descriptors to shape-based ligand similarity searching

inferred← citeshttps://doi.org/10.1517/17425250903055070openalex-snapshot

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

inferred← citeshttps://doi.org/10.2174/1386207317666140107094708openalex-snapshot

Topomer CoMFA and Virtual Screening Studies of Azaindole Class Renin Inhibitors

inferred← citeshttps://doi.org/10.2174/138945013804806460openalex-snapshot

Human Ether-a-Go-Go-Related Gene Channel Blockers and its Structural Analysis for Drug Design

inferred← citeshttps://doi.org/10.2174/156802610790232224openalex-snapshot

Two-Dimensional (2D) In Silico Models for Absorption, Distribution, Metabolism, Excretion and Toxicity (ADME/T) in Drug Discovery

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/10.24377/ljmu.t.00004554openalex-snapshot

Development of in silico models for the prediction of toxicity incorporating ADME information

inferred← citeshttps://doi.org/10.3389/fphar.2022.939555openalex-snapshot

Simulation and Machine Learning Methods for Ion-Channel Structure Determination, Mechanistic Studies and Drug Design

inferred← citeshttps://doi.org/10.4155/fmc.15.18openalex-snapshot

In Silico Prediction of hERG Inhibition

inferred← citeshttps://doi.org/10.5012/bkcs.2011.32.1.251openalex-snapshot

In silico Analysis on hERG Channel Blocking Effect of a Series of T-type Calcium Channel Blockers

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