News of 2024-11 Nov

News of November 2024.

ZINC-22 3D database updates

• zinc-22j now has about 150M new 3D molecules. Growing fast.
• zinc-22j complete H04-H18. H19 is 25%. H20 0%. H21 0%
• zinc-22y is now up to 1.8 billion. Growing fast.
• zinc-22y complete to H21. H22 nearly complete. H23 50%. H24 10%.
• zinc-22n and zinc-22x - some updates and fixes. Incremental.
• 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: Then finish all molecules H25-29 that have been built but not installed.
• strategy: Then, we will extend zinc-22y to H25-H29. That ought to defeat us lol.

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
• zinc-22n/H??/*/[t-z]
• zinc-22x/H??/*/[t-z]
• to be clear: only n and x are affected.
• all other layers and tranches are 100% present on Wynton.

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

• 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

• 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