Researchers Design a Molecule Using AI

Wednesday, September 4, 2019 - 13:50

Researchers from Insilico Medicine, a startup trying to harness artificial intelligence to speed up development of drugs, could identify new molecules that bind with a protein associated with tissue scarring.

According to the WIRED report, Alex Zhavoronkov, CEO of Insilico Medicine, a startup that generates potential drugs using artificial intelligence, and his team would see how quickly Insilico’s AI could identify new molecules that bind with a protein associated with tissue scarring. Then they had put the molecules to the test, synthesizing a few of them in the lab to see if the AI was onto something, or only dreaming.

“That’s what pharma wants to see,” says Zhavoronkov. The favorable results in cells and mice were a pleasant surprise; he’d expected the AI-generated molecules would require more tweaks and rounds of computations before they found one with potential.

“It’s cool to see AI trained to think a little bit like how a medicinal chemist thinks,” says Adam Renslo, a professor of chemical biology at the University of California-San Francisco who also wasn’t involved in the research.

Computational drug discovery has traditionally involved brute force methods of looking through millions of potential structures, with limited payoff. “This algorithm involves a creative process, not a data mining process,” he says.

Insilico’s method builds on two forms of AI: generative adversarial networks, or GANs, and reinforcement learning. It works by looking at past research and patents for molecules that are known to be effective against particular the particular drug target, as well as other structures.

The idea is to prioritize novel, but logical structures, and those that could be synthesized in the lab. That’s similar to what a medicinal chemist might do in reading the literature and piecing together molecular components. From the 30,000 potential designs, the team selected 40 that represented a range of structures, of which six were concocted.


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