Consideration of predicted small-molecule metabolites in computational toxicology
Marina García de Lomana, Fredrik Svensson, Andrea Volkamer, Miriam Mathea, Johannes Kirchmair
Abstract
Exploration of computational approaches for including metabolism information in machine learning models for toxicity prediction.
Topics & Concepts
Computational biologyComputational modelComputer scienceMachine learningChemistryBiologyArtificial intelligenceComputational Drug Discovery MethodsMetabolomics and Mass Spectrometry StudiesPharmacogenetics and Drug Metabolism