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Of problems and opportunities-How to treat and how to not treat crystallographic fragment screening data.

Manfred S WeissJan WollenhauptGalen J CorreyBrian K ShoichetAndreas HeineGerhard KlebeTobias KrojerMarjolein ThunissenNicholas M Pearce
Published in: Protein science : a publication of the Protein Society (2022)
In their recent commentary in Protein Science, Jaskolski et al. analyzed three randomly picked diffraction data sets from fragment-screening group depositions from the PDB and, based on that, they claimed that such data are principally problematic. We demonstrate here that if such data are treated properly, none of the proclaimed criticisms persist.
Keyphrases
  • electronic health record
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  • mental health
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  • artificial intelligence
  • newly diagnosed
  • binding protein
  • crystal structure