Deep Learning Approaches in Predicting ADMET Properties
Elena L. Cáceres, Matthew Tudor, Alan C. Cheng
Abstract
The results suggest that learned representations encoded by GCNNs may be better at extracting structure-activity relationships from smaller molecules that extrapolate in chemical space to larger molecules.
Topics & Concepts
Computational biologyComputer scienceDeep learningDrug discoveryArtificial intelligenceChemistryBiologyBiochemistryMachine Learning in Materials ScienceComputational Drug Discovery Methods