Allow DockOpt criterion to be a mixture of multiple extant criteria

[ianscottknight]

E.g., fRMSD + enrichment score

Individual criteria could be weighted somehow.

[jir322]

Interesting. I think enrichment score + f(RMSD) < 2.0 A or some measure of overlap with the crystal ligand. if f(RMSD) > 2.0 A (or whatever) then it doesn't matter what the enrichment score is, it is "right but for the wrong reasons" and thus irrelevant. John Irwin UCSF Pharmaceutical Chemistry http://irwinlab.compbio.ucsf.edu

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On Wed, Mar 29, 2023 at 2:20 PM Ian Scott Knight ***@***.***> wrote: E.g., fRMSD + enrichment score Individual criteria could be weighted somehow. — Reply to this email directly, view it on GitHub, or unsubscribe. You are receiving this because you are subscribed to this thread.Message ID: ***@***.***>