Graph neural networks for automated de novo drug design
Jiacheng Xiong, Zhaoping Xiong, Kaixian Chen, Hualiang Jiang, Mingyue Zheng
Topics & Concepts
Computer scienceGraphDrug discoveryArtificial intelligenceArtificial neural networkMachine learningData scienceBioinformaticsTheoretical computer scienceBiologyComputational Drug Discovery MethodsMachine Learning in Materials ScienceProtein Structure and Dynamics