Calibrated geometric deep learning improves kinase–drug binding predictions
Yunan Luo, Yang Liu, Jian Peng
Topics & Concepts
KinomeDruggabilityChemical spaceArtificial intelligenceBinding affinitiesComputer scienceComputational biologyDrug discoveryMachine learningAffinitiesDeep learningKinaseBiologyBioinformaticsBiochemistryGeneReceptorComputational Drug Discovery MethodsProtein Structure and DynamicsMicrobial Natural Products and Biosynthesis