Is fragment-based graph a better graph-based molecular representation for drug design? A comparison study of graph-based models
Baiyu Chen, Ziqi Pan, Minjie Mou, Yuan Zhou, Wei Fu
Topics & Concepts
Computer scienceInterpretabilityGraphMachine learningArtificial intelligenceFragment (logic)Theoretical computer scienceAlgorithmComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics