'Explainable' AI identifies a new class of antibiotics
NATURE(2023)
摘要
An artificial-intelligence graph neural network was trained on experimental data and used to identify chemical substructures that underlie selective antibiotic activity in more than 12 million compounds. This led to the discovery of a class of antibiotics with in vitro and in vivo activity against Gram-positive bacteria, including Staphylococcus aureus.
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关键词
Computer science,Antibiotics,Drug discovery
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