News of 2024-11 Nov: Difference between revisions

From DISI
Jump to navigation Jump to search
m (asdf)
 
(5 intermediate revisions by the same user not shown)
Line 2: Line 2:


== ZINC-22 3D database updates ==
== ZINC-22 3D database updates ==
* zinc-22j now has about 150M new 3D molecules. Growing fast.  
* zinc-22j now has about 220M new 3D molecules. Growing.  
* zinc-22j complete H04-H18.  H19 is 25%. H20 0%. H21 0%
* zinc-22j H04-H18 complete.  H19 is 50%. H20 3%. H21 0%
* zinc-22y is now up to 1.8 billion. Growing fast.
* zinc-22y is now up to 1.8 billion. Growing.
* zinc-22y complete to H21. H22 nearly complete. H23 50%. H24 10%.
* zinc-22y H04-H21 complete. H22 96%. H23 50%. H24 10%.
* zinc-22n and zinc-22x - some updates and fixes. Incremental.
* zinc-22n and zinc-22x - some incremental updates and fixes.
* macrocycles zinc-22w,e,f are subject to rapid change
* macrocycles zinc-22w,e,f are subject to rapid change.
* strategy: we will get zinc-22y complete to H24, then zinc-22j to H24
* strategy: we will get zinc-22y complete to H24, then zinc-22j to H24.
* strategy: Then finish all molecules H25-29 that have been built but not installed.  
* strategy: we will finish installing everything built H25-H29.
* strategy: Then, we will extend zinc-22y to H25-H29. That ought to defeat us lol.
* strategy: Then we will do a delta and build the balance as zinc-22y.


== Selective syncing to Wynton ==
== Selective syncing to Wynton ==
* formerly, we did not sync H26 and above. Now we do.
* formerly, we did not sync H26 and above. Now we do.
* as of 11/21/2024 the following no longer exist on Wynton
* as of 11/21/2024 the following no longer exist on Wynton
* zinc-22n/H??/*/[t-z]
* update: as of 12/15/24 it is now just :
* zinc-22x/H??/*/[t-z]
* zinc-22n/H??/*/[k-z]
* to be clear: only n and x are affected.
* zinc-22x/H??/*/[k-z]
* that's right, we are down to 10/26 (38.5%) on Wynton for the "x" and "n" layers.
* the balance of which k-z can be docked on gimel or aws.
* to be clear: only the n and x layers are affected.
* all other layers and tranches are 100% present on Wynton.
* all other layers and tranches are 100% present on Wynton.
* note, we are still expecting (12/15/24) 312-50 = 262 TB of disk space.
* Even when this arrives we will not be able to host all of ZINC-22 on Wynton.
* To host all of ZINC-22 3D on Wynton that is built as of today, I estimate we need to spend $100,000+
== Release of Iron-24 ==
We are enumerating the Hartenfeller/Enamine/public reactions. This and the Ir database below, are the [[Enumerated database]]s enabled by the [[Chemistry Commons]]
* [[Fe database]] Iron uses ChemSpace 480K BB library.
We are also enumerating, using the same reactions, the following:
* [[CHEMryia]] - based on Otava BB
* [[Kz-ChBr]] - based on ChemBridge BB
* [[SIALmod]] - based on Sigma Aldrich BB
== Release of Iridium-24 ==
We are enumerating the bespoke libraries (Ellman, Young, others)
* [[Ir database]]
* [[CB Iridium]]


== Other news ==
== Other news ==
Line 24: Line 48:
* tldr-dev.docking.org and tldr.docking.org will be merged in December 2024.
* tldr-dev.docking.org and tldr.docking.org will be merged in December 2024.
* we have started using discord to discuss
* we have started using discord to discuss


[[Category:News]]
[[Category:News]]

Latest revision as of 15:43, 15 December 2024

News of November 2024.

ZINC-22 3D database updates

  • zinc-22j now has about 220M new 3D molecules. Growing.
  • zinc-22j H04-H18 complete. H19 is 50%. H20 3%. H21 0%
  • zinc-22y is now up to 1.8 billion. Growing.
  • zinc-22y H04-H21 complete. H22 96%. H23 50%. H24 10%.
  • zinc-22n and zinc-22x - some incremental updates and fixes.
  • macrocycles zinc-22w,e,f are subject to rapid change.
  • strategy: we will get zinc-22y complete to H24, then zinc-22j to H24.
  • strategy: we will finish installing everything built H25-H29.
  • strategy: Then we will do a delta and build the balance as zinc-22y.

Selective syncing to Wynton

  • formerly, we did not sync H26 and above. Now we do.
  • as of 11/21/2024 the following no longer exist on Wynton
  • update: as of 12/15/24 it is now just :
  • zinc-22n/H??/*/[k-z]
  • zinc-22x/H??/*/[k-z]
  • that's right, we are down to 10/26 (38.5%) on Wynton for the "x" and "n" layers.
  • the balance of which k-z can be docked on gimel or aws.
  • to be clear: only the n and x layers are affected.
  • all other layers and tranches are 100% present on Wynton.
  • note, we are still expecting (12/15/24) 312-50 = 262 TB of disk space.
  • Even when this arrives we will not be able to host all of ZINC-22 on Wynton.
  • To host all of ZINC-22 3D on Wynton that is built as of today, I estimate we need to spend $100,000+

Release of Iron-24

We are enumerating the Hartenfeller/Enamine/public reactions. This and the Ir database below, are the Enumerated databases enabled by the Chemistry Commons

We are also enumerating, using the same reactions, the following:

Release of Iridium-24

We are enumerating the bespoke libraries (Ellman, Young, others)

Other news

  • informer set /zinc-22a/ was updated in August 2024. Working on another update.
  • tldr-dev.docking.org and tldr.docking.org will be merged in December 2024.
  • we have started using discord to discuss
Retrieved from "http://wiki.docking.org/index.php?title=News_of_2024-11_Nov&oldid=16487"