Machine-learning-based similarity meets traditional QSAR: “q-RASAR” for the enhancement of the external predictivity and detection of prediction confidence outliers in an hERG toxicity dataset
Arkaprava Banerjee, Kunal Roy
Topics & Concepts
Quantitative structure–activity relationshipOutlierApplicability domainArtificial intelligenceComputer scienceSimilarity (geometry)Test setPartial least squares regressionMachine learningData miningPattern recognition (psychology)Image (mathematics)Computational Drug Discovery MethodsSpectroscopy and Chemometric AnalysesAnalytical Methods in Pharmaceuticals