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Add tarting optimization to DockOpt #15

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ianscottknight opened this issue Nov 12, 2022 · 3 comments
Open

Add tarting optimization to DockOpt #15

ianscottknight opened this issue Nov 12, 2022 · 3 comments
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enhancement New feature or request

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@ianscottknight
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It seems that the practice of "tarting" can be a very effective way of improving the quality of docking configurations as evaluated by retrospective docking. Incorporating tarting as a new set of parameters may prove especially helpful in enabling DockOpt to find good docking configurations.

@ianscottknight ianscottknight added the enhancement New feature or request label Nov 12, 2022
@ianscottknight ianscottknight self-assigned this Nov 12, 2022
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ianscottknight commented Nov 12, 2022

https://wiki.docking.org/index.php/DOCK_3.7_tart

According to this, the process of tarting is:

  1. Rename 3-letter residue code of target residue in rec.crg.pdb to be different from all canonical residue codes (e.g. MET --> MEU)
  2. Add said residue code to prot.table.ambcrg.ambH with modified charge distribution across residue atoms
  3. Replace representation of original residue in amb.crg.oxt with new one

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ianscottknight commented Nov 12, 2022

Note that this issue depends on #5 being completed first. #5 complete.

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@gregorpatof (Olivier Mailhot) has made strides in automating tarting optimization. Assigning him to this issue for collaboration.

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