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Host-guest validation for bespoke workflow

  • JH – OpenEye toolkit can’t fragment cyclodextrin.

  • DM – Showed “drugs of abuse” host-guest data slides, GAFF vs. Parsley comparison.

  • JW – Could we run bespoke workflow on one monomer?

    • JH – That should work

    • DM – could also use CB-clip (JCAM-D-16-00176_R1 document, fig 1, “CBC”), which is not a macrocycle

  • JH – Also looked at TYK2 system (part of FEP benchmark set). Thought is that I’d make a full FF based on ANI2x scans and see if performance improves. Unfortunately the core structure that’s shared between the series doesn’t converge in ANI2x. Which is unfortunate, because the scans that DO converge look really good.

ANI issues?

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