David Ryan Koes @dkoes.compstruct.org · Dec 15 Now onto the less good... When @alutsky.bsky.social trained a binding affinity prediction model on PLINDER, he got a negative correlation, which was surprising looking at the predictions (note only 182 test set systems having an affinity annotation).
5 likes 1 replies
?
Replies
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).