Currently in progress: Difference between revisions

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Work in progress. When complete, results will be announced.
see [[News Nov-24]] for current news.  
 
== 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]]
 
== Updates of ZINC-22 3D database ==
 
We are processing /zinc-22y/.
* mostly done up to H21.
* H22, 23, 24 are in progress next month.
* H25 and beyond: We are still on the first generation, finishing that up. When complete, we will do a delta and figure out what remains.
 
Our goal is to:
* have 95% of the molecules to H24 ready to dock in 3D by August 2024.
* 50% of H25 ready to dock by December 2024.
* 20% of H26-29 ready by Dec 2024.
 
We hope to be able to be at 95% of H24 from now on, perhaps only delayed by a few months of first release.
We are not sure we will ever have 95% of H25 built, but we are going to try.
One idea is that we find more and more H24 and below molecules, and try to get to 40 billion that way.
 
== Refactored version of TLDR ==
 
tldr-dev.docking.org is available for testing.
 
== Speed improvements to Cartblanche22 ==
 
 
 
== Informer set updates ==
 
 
== /zinc-22a/ Enamine in stock.
Update is in progress and will appear soon. This is "the other informer set"
 
== /zinc-22g/ ZINC20 in stock
The informer sets. This will be updated in June.  
 


no other current news.


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

Revision as of 16:07, 22 November 2024

see News Nov-24 for current news.

no other current news.

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