Now, the MIT team have gone one step further by using generative AI to design antibiotics in the first place for the sexually transmitted infection gonorrhoea and for potentially-deadly MRSA (methicillin-resistant Staphylococcus aureus).
Their study, published in the journal Cell, interrogated 36 million compounds including those that either do not exist or have not yet been discovered.
Scientists trained the AI by giving it the chemical structure of known compounds alongside data on whether they slow the growth of different species of bacteria.
The AI then learns how bacteria are affected by different molecular structures, built of atoms such as carbon, oxygen, hydrogen and nitrogen.
Two approaches were then tried to design new antibiotics with AI. The first identified a promising starting point by searching through a library of millions of chemical fragments, eight to 19 atoms in size, and built from there. The second gave the AI free rein from the start.
The design process also weeded out anything that looked too similar to current antibiotics. It also tried to ensure they were inventing medicines rather than soap and to filter out anything predicted to be toxic to humans.
Scientists used AI to create antibiotics for gonorrhoea and MRSA, a type of bacteria that lives harmlessly on the skin but can cause a serious infection if it enters the body.
Once manufactured, the leading designs were tested on bacteria in the lab and on infected mice, resulting in two new potential drugs.