News of 2024-11 Nov: Difference between revisions
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News of November 2024. | News of November 2024. | ||
== ZINC-22 3D database updates == | |||
* zinc-22j now has about 150M new 3D molecules. Growing fast. | * 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 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. | * zinc-22n and zinc-22x - some updates and fixes. Incremental. | ||
* macrocycles zinc-22w,e,f are subject to rapid change | * macrocycles zinc-22w,e,f are subject to rapid change | ||
* we have | * 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. | * 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 | ||
| Line 15: | Line 19: | ||
* to be clear: only n and x are affected. | * to be clear: only n and x are affected. | ||
* all other layers and tranches are 100% present on Wynton. | * 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 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 == | |||
* 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 | |||
[[Category:News]] | [[Category:News]] | ||
Latest revision as of 16:22, 22 November 2024
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:
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