Selecting tranches in ZINC22

Revision as of 20:06, 25 March 2021 by Frodo (talk | contribs) (asdf)
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Current method to select tranches to dock in ZINC 22 .

We support three platforms:

  • our cluster, .txt suffix
  • Wynton, .wyn suffix
  • AWS, .s3 suffix

We have created subsets, but you can select subsets at a fine grain level, by HAC and calculated LogP within 0.1 units.

Look in /nfs/exd/zinc-22/sets

  • if you want to dock lead-like, you want
/sets/H17-19.lead-like.<suffix> where <suffix> is txt, wyn or s3 as above

Then, depending on whether you want to include H24 and H25, you can optionally include


If you want to add on compounds from calculated LogP from 4.0 to 4.9

/sets/H17-19.greasy-leads.<suffix> and so on as above
  • if you want to dock fragments H10-H16, LogP<4
  • if you want to dock calculated logP > 5
  • if you want to dock big monsters (not recommended, but who knows)

You can learn about how the sets were assembled using make-sets.csh make-sets.csh in turn uses files in /nfs/exd/jjiwork/dirs/ these in turn are created using make-files2.csh in /nfs/exd/jjiwork/

We can adjust these subsets based on what people want. It is easy, we just need to do it.