Antibiotic discovery with artificial intelligence for the treatment of infections.

Unlabelled: Global challenges presented by multidrug-resistant infections have stimulated the development of new treatment strategies. We reported that outer membrane protein W (OmpW) is a potential therapeutic target in . Here, a library of 11,648 natural compounds was subjected to a primary screening using quantitative structure-activity relationship (QSAR) models generated from a ChEMBL data set with >7,000 compounds with their reported minimal inhibitory concentration (MIC) values against followed by a structure-based virtual screening against OmpW.