AI on drugs –
Evaluating over a million molecules takes four days of computer time.
Apparently! After using the network on a small library of chemicals, it identified 100 molecules that looked promising. Testing of these revealed that over half inhibited the growth of bacteria. And, perhaps more significantly, there was a nice correlation between the score for the molecule generated by the neural network and its performance when tested against actual bacteria.
AI, HAL 9000). Halicin was originally developed to target a human protein in the hopes it would help treat diabetes. Given that background, we shouldn’t be surprised that halicin doesn’t look anything like known antibiotics. (This was true for most of the molecules identified in the various screens.)
Halicin was effective against a wide variety of bacterial species (although not all) and is effective against known drug-resistant strains. The researchers also created wound infections that they successfully treated with halicin. It also cleared up . diff infections, a common cause of drug-resistant digestive-tract problems. Critically, halicin also killed cells that weren’t undergoing cell division — going quiet is a way that many bacteria manage to survive antibiotic treatments.
The researchers decided to find out how halicin worked by evolving a resistant strain. Amazingly, they didn’t manage to do so, which is obviously a positive. So instead, they looked at the genes that were active in bacteria exposed to halicin. These provided a hint as to how halicin works: by interfering with the balance of protons within the cell. Bacteria normally use their energy to pump protons out of the cell, using their return to drive the production of ATP and move the flagella that propel them through water. With halicin present, the protons make their way back inside the cell without doing anything useful.
Intelligent chemistry
That said, it’s important to emphasize that, even if this system continues to work, it’s only a partial solution. Not all of the molecules in these databases are going to be free from toxicity or off-target effects, and some simply won’t work. Then there’s the issue of whether they can be produced with standard reaction techniques and done so in a manner that works with both industrial practices and health and safety standards.
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