David Ryan Koes @dkoes.compstruct.org · Dec 15 It turns out that the picomolar ligand BMP (www.rcsb.org/ligand/BMP) is present 30 times in the test set. It isn't clear where this affinity was sourced from and the structures include mutant proteins that presumably should have different binding affinities (but they are all labeled the same).
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This highlights what I think is the most critical correction needed to the PLINDER test set: getting the right distribution. Obviously, 16% of the test set should not be the exact same ligand, but we should also think more holistically about what a good test distribution should look like.