krellor, 1 year ago

It doesn't sound like it but they don't have enough detail in the article to say.

It sounds likey they are using a classification model that takes a vectorized text representation of molecules and classifies or scores them by their expected properties/reactivity. They took 39,000 molecules with known reactivity to MRSA to train the model, I assume to classify the structures. Once trained they can feed in arbitrary molecules into the trained model and see which ones are predicted to have antibiotic properties, which they can verify with bench work.

They likely fed in molecules from classes of likely candidate structures, and the model helped focus and direct the wet work.

I'm not up on the latest, but years ago I helped a similar project using FPGAs running statistical models to direct lab work.