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the R&D of all major pharma is currently using AlphaFold predictions when they don't have experimentally determined structures. I cannot share further details
by dekhn 3y ago
the R&D of all major pharma is currently using AlphaFold predictions when they don't have experimentally determined structures. I cannot share further details but the results suggest that we will see future pharmaceuticals based on AF predictions.
The important thing to recognize is that protein structures are primarily hypothesis-generation machines and tools to stimulate ideas, rather that direct targets of computational docking. Currently structures rarely capture the salient details required to identify a molecule that has precisely the biological outcome desired, because the biological outcome is an extremely complex function that incorporates a wide array of other details, such as other proteins, metabolism, and more.
- ein0p 3y agoSure. If/when we see anything practical, that’ll be the right moment to pay attention. This is much like “quantum computing” where everyone who doesn’t know what it is is excited for some reason, and those that do know can’t even articulate any practical applications
- dekhn 3y agoFeynman already articulated the one practical application for quantum computing: using it to simulate complex systems (https://www.optica-opn.org/home/articles/on/volume_11/issue_2/features/quantum_mechanical_computers/ https://www.optica-opn.org/home/articles/on/volume_11/issue_... and https://calteches.library.caltech.edu/1976/ https://calteches.library.caltech.edu/1976/ and https://s2.smu.edu/~mitch/class/5395/papers/feynman-quantum-1981.pdf https://s2.smu.edu/~mitch/class/5395/papers/feynman-quantum-... These approaches are now being explored but I haven't seen any smoking guns showing a QC-based simulation exceeding the accuracy of a classical computer for a reasonable investment. Folks have suggested other areas, such as logistics, where finding small improvements to the best approximations might give a company a small edge, and crypto-breaking, but there has been not that much progress in this area, and the approximate methods have been improving rapidly.