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AlphaFold found thousands of possible psychedelics. Will its predictions help drug discovery?

Researchers have doubted how useful the AI protein-structure tool will be in discovering medicines — now they are learning how to deploy it effectively.
  1. Ewen Callaway
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Researchers have used the protein-structure-prediction tool AlphaFold to identify1 hundreds of thousands of potential new psychedelic molecules — which could help to develop new kinds of antidepressant. The research shows, for the first time, that AlphaFold predictions — available at the touch of a button — can be just as useful for drug discovery as experimentally derived protein structures, which can take months, or even years, to determine.

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Nature 626, 14-15 (2024)

doi: https://doi.org/10.1038/d41586-024-00130-8

References

  1. Lyu, J. et al. Preprint at bioRxiv https://doi.org/10.1101/2023.12.20.572662 (2023).

  2. Terwilliger, T. et al. Nature Methods 21, 110–116 (2024).

    Article  PubMed  Google Scholar 

  3. Krishna, R. et al. Preprint at bioRxiv https://doi.org/10.1101/2023.10.09.561603 (2023).

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