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by microSnowball
1408 days ago
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I think alphafold gets hated on too much. It won’t revolutionize things but I bet people are out there right now looking at different structures and motifs only seen on alphafold to get a better idea on how existing drugs bind and affect them. And then designing analogues and so on. Time will tell, I guess. It’s kind of like anything in research, lots of small steps enable revolutionary breakthroughs every so often. |
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Of course there are plenty of drugs where we either don't know where they bind or we're probably wrong about where we think they bind. Or they bind at multiple places and some desirable or non-desirable effect are due to binding at places we don't know yet.
There are real uses to having lots of high-quality structure predictions for proteins. Drug development is something that only get limited benefits here. If you want to know how drugs or drug candidates bind to proteins you first create a protein structure with X-ray crystallography. Then you soak your crystals with your drugs or drug candidates and determine even more structures. The interesting part here is not necessarily the overall fold of the protein (which is mostly what AlphaFold gives you) but e.g. a single hydrogen bond to the drug in the active pocket of the target protein. You need really high-quality data if you want to do any kind of rational drug design, most of the time we still just semi-randomly vary structures until they bind better as far as I understand.