Selecting tranches in ZINC22

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.