ZINC22:Layers: Difference between revisions

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Layers in ZINC-22 are generally used to help us build ZINC faster in 3D. As such, the different layers, e.g. /zinc-22x/ or /zinc-22n/ do not have any intrinsic meaning, and should _all_ be docked.  
Layers in ZINC-22 are generally used to help us build ZINC faster in 3D. In general, you do not need to care about layers.
Most layers, e.g. /zinc-22x/ or /zinc-22n/ do not have much intrinsic meaning, and simply reflect the stages in which ZINC-22 was
built starting in 2020. In general, and we recommend docking all layers.


A couple of layers do have special meaning.
All that said, we can tell you a little more about the layers, as follows:


* /zinc-22a/ - This is the 3.06M Enamine in stock set. thanks to JK Lyu for suggesting it.  It was last built in July 2023.  We intend to rebuild it at least once a year.
== alphabetical perspective ==
* /zinc-22a/ - Enamine 4M informer set. In stock. refresh 1/year minimum.
* /zinc-22b/ - zwitterions. temporary. for research.
* /zinc-22c/ - May 2024 version of zwitterions.  temporary. for research.
* /zinc-22d/ - additions to /zinc-22x/ that started in 2022.
* /zinc-22e,f/ - Macrocycle test sets.  e= 4 confs/ring,  f=8 confs/ring
* /zinc-22g/ - ZINC20 "informer set", in stock from ZINC20.  The idea is that these compounds are in stock for rapid acquisition, and make ideal fast tests of your docking model. Our aim is to rebuild at least twice a year. It was last rebuilt in May 2023.
* /zinc-22h/ - carboxylates, for a research project. temporary for research.
* /zinc-22i/ - anions. temporary for research
* /zinc-22j/ - third pass (second delta update). (first was x, second was y (incremental, diff), third is j (incremental, diff2)
* /zinc-22k,l,m/ - anions, temporary for research
* /zinc-22n/ - the biggest single layer starting in 2021. Heavy in Br-containing molecules (which are perfectly fine for ligand discovery)
* /zinc-22o,p,q,r,s/ - more anion mayhem, experimental, temporary for research.
* /zinc-22t/ - this is an addition of Enamine compounds based on /-22x/
* /zinc-22u/ - heavy in wuxi and mcule, but not only
* /zinc-22v/ - anions. experimental.
* /zinc-22w/ - Enamine Macrocycles first attempt May 2024 (briefly used for anions in 2020, all of these were deleted)
* /zinc-22x/ - the original first layer starting 2020.
* /zinc-22y/ - delta update starting May 2024
* /zinc-22z/ - zwiterions. experimental


* /zinc-22c/ - zwitterions in progress
All molecules are make-on-demand, except /zinc-22a/ and /zinc-22g/.
* /zinc-22d/ - additions to /zinc-22x/.  
We recommend you dock everything. Perhaps a and g first, sanity check, then the rest.


* /zinc-22g/ - This is the "informer set", in stock from ZINC20.  The idea is that these compounds are in stock for rapid acquisition, and make ideal fast tests of your docking model. Our aim is to rebuild at least twice a year. It was last rebuilt in May 2023.
== Temporal order, year started ==
* /zinc-22j/ - (unused)


* /zinc-22n/ - the biggest single layer starting in 2021.
== 2020 ==
* /zinc-22v/ - anions. Also, k, l, m, o, p, q, r, s.  
* x
* /zinc-22w/ - Enamine Macrocycles first attempt May 2024 (briefly used for anions in 2020, all of these were deleted)
 
* /zinc-22x/ - the original first layer starting 2020.  
== 2021 ==
* /zinc-22y/ - delta update starting May 2024
* anions. h, i, k, l, m, o, p, q, r, s.   One day we will clean up / consolidate, and these will go away. probably.  


* /zinc-22z/ - Xinyu protonation. probably defunct.
== 2022 ==
* n
* g


There is more, but we don't want to disclose it for now. Assume other molecules are make-on-demand.  We will tell you more when we are ready. By default, assume if not described above, the layer is just additive to the base /zinc-22x/.
== 2023 ==
* a
* zwiterions: b, c, z


== 2024 ==
* w (macrocycles)
* y (all mols H24 and under that were unbuilt as of May 1, 2024.)
* we continue to build H25-H29 of x and n


We will do a delta of H25-H29 when everything we've already built in x and n is fully caught up in processing.


[[Category:ZINC22]]
[[Category:ZINC22]]

Latest revision as of 03:21, 18 November 2024

Layers in ZINC-22 are generally used to help us build ZINC faster in 3D. In general, you do not need to care about layers. Most layers, e.g. /zinc-22x/ or /zinc-22n/ do not have much intrinsic meaning, and simply reflect the stages in which ZINC-22 was built starting in 2020. In general, and we recommend docking all layers.

All that said, we can tell you a little more about the layers, as follows:

alphabetical perspective

  • /zinc-22a/ - Enamine 4M informer set. In stock. refresh 1/year minimum.
  • /zinc-22b/ - zwitterions. temporary. for research.
  • /zinc-22c/ - May 2024 version of zwitterions. temporary. for research.
  • /zinc-22d/ - additions to /zinc-22x/ that started in 2022.
  • /zinc-22e,f/ - Macrocycle test sets. e= 4 confs/ring, f=8 confs/ring
  • /zinc-22g/ - ZINC20 "informer set", in stock from ZINC20. The idea is that these compounds are in stock for rapid acquisition, and make ideal fast tests of your docking model. Our aim is to rebuild at least twice a year. It was last rebuilt in May 2023.
  • /zinc-22h/ - carboxylates, for a research project. temporary for research.
  • /zinc-22i/ - anions. temporary for research
  • /zinc-22j/ - third pass (second delta update). (first was x, second was y (incremental, diff), third is j (incremental, diff2)
  • /zinc-22k,l,m/ - anions, temporary for research
  • /zinc-22n/ - the biggest single layer starting in 2021. Heavy in Br-containing molecules (which are perfectly fine for ligand discovery)
  • /zinc-22o,p,q,r,s/ - more anion mayhem, experimental, temporary for research.
  • /zinc-22t/ - this is an addition of Enamine compounds based on /-22x/
  • /zinc-22u/ - heavy in wuxi and mcule, but not only
  • /zinc-22v/ - anions. experimental.
  • /zinc-22w/ - Enamine Macrocycles first attempt May 2024 (briefly used for anions in 2020, all of these were deleted)
  • /zinc-22x/ - the original first layer starting 2020.
  • /zinc-22y/ - delta update starting May 2024
  • /zinc-22z/ - zwiterions. experimental

All molecules are make-on-demand, except /zinc-22a/ and /zinc-22g/. We recommend you dock everything. Perhaps a and g first, sanity check, then the rest.

Temporal order, year started

2020

  • x

2021

  • anions. h, i, k, l, m, o, p, q, r, s. One day we will clean up / consolidate, and these will go away. probably.

2022

  • n
  • g

2023

  • a
  • zwiterions: b, c, z

2024

  • w (macrocycles)
  • y (all mols H24 and under that were unbuilt as of May 1, 2024.)
  • we continue to build H25-H29 of x and n

We will do a delta of H25-H29 when everything we've already built in x and n is fully caught up in processing.

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