this thing was rediscovered four years ago and no trial was done? gee i wonder why

Experts applaud the computational approach, but say these compounds are not likely to be the drugs we need

The results show “how much can be achieved when skilled practitioners and machine-learning teams work together,” says Günter Klambauer, who leads an AI drug-discovery lab

Antibiotics experts also praised the group’s methods but were unimpressed by halicin. Several said the group’s results did not suggest the compound is the kind of antibiotic doctors need

the algorithm was too limited and didn’t allow the program to find truly novel structures: “We need new antibacterial chemotypes that may be hard to find through this approach,” says Richard E. Lee, an antibiotics researcher at St. Jude Children’s Research Hospital. And nitroaromatic groups can be toxic to human patients, as can the membrane-associated mechanism of action the researchers describe, says Shahriar Mobashery, a biochemist at the University of Notre Dame.

Collins says it’s fair to point out their molecules’ similarities to existing antibiotics. But he stresses that one of the major values in using machine learning is its speed in searching for antibiotic-like molecules. It took their model about 4 days to evaluate more than 100 million molecules.

(J. J. Collins is corresponding author of the paper cited) it’s garbage, but that garbage was generated fast!

John H. Rex, chief medical officer at the drug discovery firm F2G, echoed that critique. Rex, a former editor of the journal Antimicrobial Agents and Chemotherapy, says the work did not meet his standards for announcing a new antibiotic drug lead. In addition to his concerns about its efficacy against the most dangerous bacteria, Rex said the group’s tests of halicin’s toxicity fell short. He says he’d like to have seen the researchers test its toxicity against mammalian cells, which could provide a clearer picture of whether halicin would be toxic in the human bloodstream.

“It is quite easy to kill bacteria, even the tough ones, with toxic agents—and quite easy to find those,” says antibiotic expert Lynn Silver, who worked at Merck & Co. for 2 decades. But she says finding drugs is much harder: “Even well studied antibacterials fail in clinical trials due to toxicity.”

src: https://web.archive.org/web/20200809094713/https://cen.acs.org/physical-chemistry/computational-chemistry/AI-finds-molecules-kill-bacteria/98/web/2020/02

my policy of keeping techbros out of wet lab is unchanged