Litcius/Paper detail

Learning characteristics of graph neural networks predicting protein–ligand affinities

Andrea Mastropietro, Giuseppe Pasculli, Jürgen Bajorath

2023Nature Machine Intelligence67 citationsDOI

Topics & Concepts

AffinitiesMemorizationComputer scienceProtein ligandLigand (biochemistry)GraphArtificial intelligenceArtificial neural networkMachine learningRelevance (law)Computational biologyChemistryTheoretical computer scienceBiologyPsychologyCognitive psychologyStereochemistryBiochemistryReceptorPolitical scienceLawComputational Drug Discovery MethodsProtein Structure and DynamicsMachine Learning in Materials Science
Learning characteristics of graph neural networks predicting protein–ligand affinities | Litcius