Using AI to Create Better, More Potent Medicines

While it can take years for the pharmaceutical industry to create medicines capable of treating or curing human disease, a new study suggests that using generative artificial intelligence could vastly accelerate the drug-development process.

“Using AI for things critical to saving human lives, such as medicine, is what we really want to focus on,” said Xia Ning, lead author of the study and an associate professor of computer science and engineering at Ohio State. “Our aim was to use AI to accelerate the drug design process, and we found that it not only saves researchers time and money but provides drug candidates that may have much better properties than any molecules that exist in nature.”

The study was published today in the journal Communications Chemistry.

Ning’s team trained G2Retro on a dataset that contains 40,000 chemical reactions collected between 1976 and 2016. The framework “learns” from graph-based representations of given molecules, and uses deep neural networks to generate possible reactant structures that could be used to synthesize them. Its generative power is so impressive that, according to Ning, once given a molecule, G2Retro could come up with hundreds of new reaction predictions in only a few minutes.

Having such a dynamic and effective device at scientists’ disposal could enable the industry to manufacture stronger drugs at a quicker pace — but despite the edge AI might give scientists inside the lab, Ning emphasizes the medicines G2Retro or any generative AI creates still need to be validated — a process that involves the created molecules being tested in animal models and later in human trials.

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Sources:

Ziqi Chen, Oluwatosin R. Ayinde, James R. Fuchs, Huan Sun, Xia Ning. G2Retro as a two-step graph generative models for retrosynthesis prediction. Communications Chemistry, 2023; 6 (1) DOI: 10.1038/s42004-023-00897-3

Ohio State University. (2023, May 30). Using AI to create better, more potent medicines: Novel framework could offer chemists greater drug options. ScienceDaily. Retrieved May 31, 2023 from www.sciencedaily.com/releases/2023/05/230530174302.htm

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