Difference between revisions of "Selecting tranches in ZINC22"

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  /sets/H26-H29.big-greasy.<suffix>
 
  /sets/H26-H29.big-greasy.<suffix>
  
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You can learn about how the sets were assembled using make-sets.csh
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make-sets.csh in turn uses files in /nfs/exd/jjiwork/dirs/
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these in turn are created using make-files2.csh in /nfs/exd/jjiwork/
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We can adjust these subsets based on what people want. It is easy, we just need to do it.
  
 
[[Category:ZINC22]]
 
[[Category:ZINC22]]
 
[[Category:DOCK3.8]]
 
[[Category:DOCK3.8]]

Revision as of 20:06, 25 March 2021

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
/sets/H20-23.lead-like.<suffix>

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

/sets/H24.lead-like.<suffix>
/sets/H25.lead-like.<suffix>

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
/sets/frag-like.<suffix>
  • if you want to dock calculated logP > 5
/sets/H04-H19.greasy.<suffix>
/sets/H20-29.greasy.<suffix>
  • if you want to dock big monsters (not recommended, but who knows)
/sets/H26-H29.big.<suffix>
/sets/H26-H29.big-greasy.<suffix>

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.