Starting to get a little stir crazy so it’s time for the unpopular opinions game. Gimme a topic, I’ll give you an opinion.
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and you can have a tight in-silico/in-vitro feedback loop for designing/optimizing this stuff
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computing binding affinities of proteins and small molecules has a.) a 50-year history of abject failure; b.) is easily tested experimentally; c.) is sparse as hell so maybe you don't need ML as much; d.) mOsT aPpRoVeD dRuGs dOn'T hAvE tHeIr pUtAtIvE mEcHaNiSmS oF aCtIon
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I'm surprised to hear that there is a big/reliable enough training set (or even the potential to have one) for ML to be useful here
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