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

https://doi.org/10.1021/ci100081j
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Outgoing claims: the papers this work cites, builds on, or argues with.

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A Virtual Screening Method for Prediction of the hERG Potassium Channel Liability of Compound Libraries
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Development, interpretation and temporal evaluation of a global QSAR of hERG electrophysiology screening data
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Tolerating noisy, irrelevant and novel attributes in instance-based learning algorithms
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Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
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A model for identifying HERG K+ channel blockers
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New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies
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A binary QSAR model for classification of hERG potassium channel blockers
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A two-state homology model of the hERG K+ channel: application to ligand binding
inferredcites →https://doi.org/10.1016/j.bmcl.2005.03.080openalex-snapshot
A discriminant model constructed by the support vector machine method for HERG potassium channel inhibitors
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Optimisation and validation of a medium-throughput electrophysiology-based hERG assay using IonWorks™ HT
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Molecular fields in quantitative structure–permeation relationships: the VolSurf approach
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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
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VolSurf: a new tool for the pharmacokinetic optimization of lead compounds
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Characterization of HERG potassium channel inhibition using CoMSiA 3D QSAR and homology modeling approaches
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Prediction of hERG potassium channel affinity by traditional and hologram qSAR methods
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Application of Genetic Function Approximation to Quantitative Structure-Activity Relationships and Quantitative Structure-Property Relationships
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Search for Predictive Generic Model of Aqueous Solubility Using Bayesian Neural Nets
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4D-Fingerprints, Universal QSAR and QSPR Descriptors
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Development and Evaluation of an in Silico Model for hERG Binding
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Quantitative Structure−Activity Relationship Studies on Inhibition of HERG Potassium Channels
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ADAPT: A Computer System for Automated Data Analysis Using Pattern Recognition Techniques
inferredcites →https://doi.org/10.1021/ci800304topenalex-snapshot
Similarity-Based Classifier Using Topomers to Provide a Knowledge Base for hERG Channel Inhibition
inferredcites →https://doi.org/10.1021/jm000941mopenalex-snapshot
GRid-INdependent Descriptors (GRIND): A Novel Class of Alignment-Independent Three-Dimensional Molecular Descriptors
inferredcites →https://doi.org/10.1021/jm0205651openalex-snapshot
Understanding the Structure−Activity Relationship of the Human Ether-a-go-go-Related Gene Cardiac K+ Channel. A Model for Bad Behavior
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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
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Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods
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/tx800063ropenalex-snapshot
Shape Signatures: New Descriptors for Predicting Cardiotoxicity In Silico
inferredcites →https://doi.org/10.1023/a:1009687711082openalex-snapshot
Purification of combinatorial libraries
inferredcites →https://doi.org/10.1038/35102009openalex-snapshot
Chemistry of ion coordination and hydration revealed by a K+ channel–Fab complex at 2.0 Å resolution
inferredcites →https://doi.org/10.1038/417515aopenalex-snapshot
Crystal structure and mechanism of a calcium-gated potassium channel
inferredcites →https://doi.org/10.1038/nature01580openalex-snapshot
X-ray structure of a voltage-dependent K+ channel
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/10.1124/mol.54.1.113openalex-snapshot
Molecular Basis for the Lack of HERG K+ Channel Block-Related Cardiotoxicity by the H1 Receptor Blocker Cetirizine Compared with Other Second-Generation Antihistamines
inferredcites →https://doi.org/10.1126/science.1116269openalex-snapshot
Crystal Structure of a Mammalian Voltage-Dependent Shaker Family K + Channel
inferredcites →https://doi.org/10.1126/science.280.5360.69openalex-snapshot
The Structure of the Potassium Channel: Molecular Basis of K + Conduction and Selectivity
inferredcites →https://doi.org/10.1214/aos/1176347963openalex-snapshot
Multivariate Adaptive Regression Splines
inferredcites →https://doi.org/10.7551/mitpress/1090.001.0001openalex-snapshot
Adaptation in Natural and Artificial Systems

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

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