AI Model Can Design Antibiotics to Fight Superbugs

A new generative artificial intelligence model can design novel antibacterial molecules and tell scientists how to use them to create potential new drug candidates.

In the United States, antibiotic-resistant bacteria cause nearly 30 million infections every year, resulting in around 35,000 deaths. These drug-resistant "superbugs" are challenging to eliminate because they continually evolve and develop mechanisms to survive antibiotic treatments.

Recently, scientists developed a new silver-based gel with promising antibacterial properties and identified that peptides from a fruit fly may kill antibiotic-resistant bacteria. Moreover, some researchers have experimented with artificial intelligence (AI) to identify potential antibacterial drug candidates.

Now, McMaster University and Stanford University researchers have created Synthemol, a generative AI model that could revolutionize the fight against superbugs, as it can quickly and inexpensively identify and design new antibiotic molecules.

In a study published on March 22 in Nature Machine Intelligence, the model retrieved information on 132,000 molecular fragments and cross-referenced them with 13 sets of chemical reactions to identify 30 billion combinations with highly promising antibiotic properties.

Then, the scientists uploaded these findings into another AI model that can predict the potential toxicity of molecules. It found six non-toxic molecules that have antibacterial action against A. baumannii — a dangerous antibiotic-resistant bacterium that causes pneumonia, meningitis, and wound infections.

"Synthemol not only designs novel molecules that are promising drug candidates, but it also generates the recipe for how to make each new molecule. Generating such recipes is a new approach and a game changer because chemists do not know how to make AI-designed molecules," said co-author James Zou, an associate professor of biomedical data science at Stanford University, in a press release.

The study's authors say that Synthemol plays a critical role in the fight against superbugs because of its ability to design antibiotics that are challenging to synthesize in a lab — something urgently needed to combat the growing threat of antibiotic-resistant bacteria.

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