2020-03-09 Katherine Harmon Courage
In the February 20 issue of Cell, one team of scientists announced that they — and a powerful deep learning algorithm — had found a totally new antibiotic, one with an unconventional mechanism of action that allows it to fight infections that are resistant to multiple drugs. The compound was hiding in plain sight (as a possible diabetes treatment) because humans didn’t know what to look for. …
Collins, Barzilay and their team trained their network to look for any compound that would inhibit the growth of the bacterium Escherichia coli. They did so by presenting the system with a database of more than 2,300 chemical compounds that had known molecular structures and were classified as “hits” or “non-hits” on tests of their ability to inhibit the growth of E. coli. From that data, the neural net learned what atom arrangements and bond structures were common to the molecules that counted as hits. …
The researchers … also trained the algorithm to predict the toxicity of compounds and to weed out candidate molecules on that basis. …
They then turned the trained network loose on the Drug Repurposing Hub, a library of more than 6,000 compounds that are already being vetted for use in humans for a wide variety of conditions.
https://www.quantamagazine.org/machine-learning-takes-on-antibiotic-resistance-20200309/