While the previous model, released in 2020, amazed the research community with its ability to predict proteins structures, researchers have been clamoring for the tool to handle more than just proteins.
Now, DeepMind says, AlphaFold 3 can predict the structures of DNA, RNA, and molecules like ligands, which are essential to drug discovery. DeepMind says the tool provides a more nuanced and dynamic portrait of molecule interactions than anything previously available.
“Biology is a dynamic system,” DeepMind CEO Demis Hassabis told reporters on a call. “Properties of biology emerge through the interactions between different molecules in the cell, and you can think about AlphaFold 3 as our first big sort of step toward [modeling] that.”
AlphaFold 2 helped us better map the human heart, model antimicrobial resistance, and identify the eggs of extinct birds, but we don’t yet know what advances AlphaFold 3 will bring.
Mohammed AlQuraishi, an assistant professor of systems biology at Columbia University who is unaffiliated with DeepMind, thinks the new version of the model will be even better for drug discovery. “The AlphaFold 2 system only knew about amino acids, so it was of very limited utility for biopharma,” he says. “But now, the system can in principle predict where a drug binds a protein.”
Isomorphic Labs, a drug discovery spinoff of DeepMind, is already using the model for exactly that purpose, collaborating with pharmaceutical companies to try to develop new treatments for diseases, according to DeepMind.
AlQuraishi says the release marks a big leap forward. But there are caveats.
“It makes the system much more general, and in particular for drug discovery purposes (in early-stage research), it’s far more useful now than AlphaFold 2,” he says. But as with most models, the impact of AlphaFold will depend on how accurate its predictions are. For some uses, AlphaFold 3 has double the success rate of similar leading models like RoseTTAFold. But for others, like protein-RNA interactions, AlQuraishi says it’s still very inaccurate.
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