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docking-org / pydock3

Python package wrapping the DOCK Fortran program and providing several tools built on top of it.
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Allow DockOpt criterion to be a mixture of multiple extant criteria #29

Open ianscottknight opened 1 year ago

ianscottknight commented 1 year ago

E.g., fRMSD + enrichment score

Individual criteria could be weighted somehow.

jir322 commented 1 year ago

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

On Wed, Mar 29, 2023 at 2:20 PM Ian Scott Knight @.***> wrote:

E.g., fRMSD + enrichment score

Individual criteria could be weighted somehow.

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