Physicochemical QSAR analysis of hERG inhibition revisited: towards a quantitative potency prediction
Kiril Lanevskij, Remigijus Didžiapetris, Andrius Sazonovas
Topics & Concepts
hERGInterpretabilityQuantitative structure–activity relationshipADMECross-validationComputer sciencePotencyDrug discoveryApplicability domainData miningArtificial intelligenceChemistryMachine learningDrugPharmacologyMedicineEndocrinologyIn vitroBiochemistryPotassium channelComputational Drug Discovery MethodsReceptor Mechanisms and SignalingMachine Learning in Materials Science