Discovery of a structural class of antibiotics with explainable deep learning

The discovery of novel structural classes of antibiotics is urgently needed to address the ongoing antibiotic resistance crisis1, 2, 3, 4, 5, 6, 7, 8–9. Deep learning approaches have aided in exploring chemical spaces1,10, 11, 12, 13, 14–15; these typically use black box models and do not provide chemical insights. Here we reasoned that the chemical substructures associated with antibiotic activity learned by neural network models can be …