How Does AlphaFold Help Design Drugs?

Demis Hassabis says AlphaFold helps design drugs by predicting a protein's three-dimensional shape from its amino acid sequence, which shows where a drug should bind. He calls proteins the building blocks of life and the folding problem a 50-year grand challenge in biology, sometimes described to him as Fermat's last theorem for biology. That shape is what you need to understand a protein's function, what goes wrong in disease, and which part of the surface to target. Biology stays hard because of the interactions and the emergent behavior.

Folding is only one step in discovery, and he calls it a critical one. AlphaFold sped that step up by orders of magnitude. AlphaFold 2 was finished in 2020, and he still treats it as the clearest case of AI cracking a scientific problem that had been thought uncrackable. Four million researchers use it, pretty much every biology and medical researcher, and he expects almost every future drug to have used AlphaFold or those structures.

The structures are not a finished medicine. The next work is the rest of biochemistry, including toxicity and whether the drug does the job, so it is safe to use. That is the direction of his spin-out drug discovery company, Isomorphic, and of the larger aim he gives these tools: improve human health and show AI helping to cure terrible diseases.