ZINC22:Layers - Revision history

Frodo: /* no longer part of Offical zinc-22 */ asdf

2025-09-23T23:47:02Z

no longer part of Offical zinc-22: asdf

← Older revision		Revision as of 23:47, 23 September 2025
Line 29:		Line 29:

	== no longer part of Offical zinc-22 ==		== no longer part of Offical zinc-22 ==
			* /zinc-22aa/ - previous version of the Enamine in stock informer set
	* /zinc-22bb/ - zwitterions. temporary. no longer part of offical zinc-22		* /zinc-22bb/ - zwitterions. temporary. no longer part of offical zinc-22
	* /zinc-22cc/ - May 2024 version of zwitterions. no longer part of offical zinc-22		* /zinc-22cc/ - May 2024 version of zwitterions. no longer part of offical zinc-22

Frodo: /* alphabetical perspective */ asdf

2025-09-23T23:41:49Z

alphabetical perspective: asdf

← Older revision		Revision as of 23:41, 23 September 2025
Line 5:		Line 5:
	All that said, we can tell you a little more about the layers, as follows:		All that said, we can tell you a little more about the layers, as follows:

	== alphabetical perspective ==		== alphabetical perspective - offical ZINC-22 ==
	* /zinc-22a/ - Enamine 4M informer set. In stock. refresh 1/year minimum.		* /zinc-22a/ - Enamine 4M informer set. In stock. refresh 1/year minimum.
	* /zinc-22b/ - ~~zwitterions. temporary~~. ~~for research~~.		* /zinc-22b/ - H30-H49 HAC. experimental.
	* /zinc-22c/ - ~~May 2024 version of zwitterions. temporary~~. ~~for research~~.		* /zinc-22c/ - H30-H33 HAC. experimental.
	* /zinc-22d/ - additions to /zinc-22x/ that started in 2022.		* /zinc-22d/ - additions to /zinc-22x/ that started in 2022.
	* /zinc-22e/ - Macrocycle test sets. e= 4 confs/ring		* /zinc-22e/ - Macrocycle test sets. e= 4 confs/ring
Line 23:		Line 23:
	* /zinc-22u/ - heavy in wuxi and mcule, but not only		* /zinc-22u/ - heavy in wuxi and mcule, but not only
	* /zinc-22v/ - anions. experimental.		* /zinc-22v/ - anions. experimental.
	* /zinc-22w/ - ~~Enamine Macrocycles first attempt May 2024 (briefly used for anions in 2020, all of these were deleted)~~		* /zinc-22w/ - AVAILABLE
	* /zinc-22x/ - the original first layer starting 2020.		* /zinc-22x/ - the original first layer starting 2020.
	* /zinc-22y/ - delta update starting May 2024		* /zinc-22y/ - delta update starting May 2024
	* /zinc-22z/ - ~~zwiterions. experimental~~		* /zinc=22z/ - AVAILABLE

	All molecules are make-on-demand, except /zinc-22a/ and /zinc-22g/.		== no longer part of Offical zinc-22 ==
			* /zinc-22bb/ - zwitterions. temporary. no longer part of offical zinc-22
			* /zinc-22cc/ - May 2024 version of zwitterions. no longer part of offical zinc-22
			* /zinc-22ww/ - Enamine Macrocycles first attempt May 2024 (briefly used for anions in 2020, all of these were deleted). No longer part of offical ZINC-22.
			* /zinc-22zz/ - zwiterions. experimental. No longer part of official ZINC-22.

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

Frodo: asdf

2025-04-19T01:15:20Z

asdf

← Older revision		Revision as of 01:15, 19 April 2025
Line 10:		Line 10:
	* /zinc-22c/ - May 2024 version of 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-22d/ - additions to /zinc-22x/ that started in 2022.
	* /zinc-22e,f/ - Macrocycle test sets. e= 4 confs/ring, ~~f=8 confs/ring~~		* /zinc-22e/ - Macrocycle test sets. e= 4 confs/ring
			* /zinc-22f/ - next layer started Apr 18, 2025.comes after r <- j <- y <- (x,n, etc)
	* /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-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-22h/ - carboxylates, for a research project. temporary for research.
Line 50:		Line 51:
	* y (all mols H24 and under that were unbuilt as of May 1, 2024.)		* 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 continue to build H25-H29 of x and n

			== 2025 ==
			* j layer (adds ontop of y)
			* r later (adds on top of j)
			* f layer (adds on top of r) started on Apr 18, 2025. ZINC-22 has 81B mols at this point.

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

Frodo: /* alphabetical perspective */ asdf

2024-12-08T00:31:24Z

alphabetical perspective: asdf

← Older revision		Revision as of 00:31, 8 December 2024
Line 18:		Line 18:
	* /zinc-22n/ - the biggest single layer starting in 2021. Heavy in Br-containing molecules (which are perfectly fine for ligand discovery)		* /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,s/ - more anion mayhem, experimental, temporary for research. Merged r(H27) into p on Dec 7, 2024.		* /zinc-22o,p,q,s/ - more anion mayhem, experimental, temporary for research. Merged r(H27) into p on Dec 7, 2024.
			* /zinc-22r/ - fourth pass (third delta update). x->y->j->r
	* /zinc-22t/ - this is an addition of Enamine compounds based on /-22x/		* /zinc-22t/ - this is an addition of Enamine compounds based on /-22x/
	* /zinc-22u/ - heavy in wuxi and mcule, but not only		* /zinc-22u/ - heavy in wuxi and mcule, but not only

Frodo: /* alphabetical perspective */ asdf

2024-12-07T23:43:39Z

alphabetical perspective: asdf

← Older revision		Revision as of 23:43, 7 December 2024
Line 17:		Line 17:
	* /zinc-22k,l,m/ - anions, temporary for research		* /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-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-22o,p,q,s/ - more anion mayhem, experimental, temporary for research. Merged r(H27) into p on Dec 7, 2024.
	* /zinc-22t/ - this is an addition of Enamine compounds based on /-22x/		* /zinc-22t/ - this is an addition of Enamine compounds based on /-22x/
	* /zinc-22u/ - heavy in wuxi and mcule, but not only		* /zinc-22u/ - heavy in wuxi and mcule, but not only

Frodo: /* alphabetical perspective */ asdf

2024-11-18T03:21:13Z

alphabetical perspective: asdf

← Older revision		Revision as of 03:21, 18 November 2024
Line 14:		Line 14:
	* /zinc-22h/ - carboxylates, for a research project. temporary for research.		* /zinc-22h/ - carboxylates, for a research project. temporary for research.
	* /zinc-22i/ - anions. temporary for research		* /zinc-22i/ - anions. temporary for research
	* /zinc-22j/ - ~~UNUSED~~		* /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-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-22n/ - the biggest single layer starting in 2021. Heavy in Br-containing molecules (which are perfectly fine for ligand discovery)

Frodo: /* alphabetical perspective */ asdf

2024-08-09T18:20:09Z

alphabetical perspective: asdf

← Older revision		Revision as of 18:20, 9 August 2024
Line 6:		Line 6:

	== alphabetical perspective ==		== alphabetical perspective ==
	* /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.		* /zinc-22a/ - Enamine 4M informer set. In stock. refresh 1/year minimum.
	* /zinc-22b/ - ~~another version of~~ zwitterions. temporary. for research.		* /zinc-22b/ - zwitterions. temporary. for research.
	* /zinc-22c/ - May 2024 version of 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-22d/ - additions to /zinc-22x/ that started in 2022.
	* /zinc-22e,f/ - ~~UNUSED~~		* /zinc-22e,f/ - Macrocycle test sets. e= 4 confs/ring, f=8 confs/ring
	* /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.		* /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-22h/ - carboxylates, for a research project. temporary for research.
	* /zinc-22i/ - anions. ~~experimental~~ temporary for research		* /zinc-22i/ - anions. temporary for research
	* /zinc-22j/ - UNUSED		* /zinc-22j/ - UNUSED
	* /zinc-22k,l,m/ - anions~~, experimental~~, temporary for research		* /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-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-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-22t/ - this is an addition of Enamine compounds based on /-22x/
Line 27:		Line 27:

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

	== Temporal order, year started ==		== Temporal order, year started ==

Frodo: asdf

2024-05-24T18:39:07Z

asdf

← Older revision		Revision as of 18:39, 24 May 2024
Line 1:		Line 1:
	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 much intrinsic meaning. In general, and we recommend docking all layers.		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.

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

	== alphabetical perspective ==		== alphabetical perspective ==

Frodo: asdf

2024-05-23T18:36:48Z

asdf

← Older revision		Revision as of 18:36, 23 May 2024
Line 1:		Line 1:
	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. As such, the different layers, e.g. /zinc-22x/ or /zinc-22n/ do not have much intrinsic meaning. In general, and we recommend docking all layers.

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

			== alphabetical perspective ==
	* /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.		* /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.
			* /zinc-22b/ - another version of zwitterions. temporary. for research.
	* /zinc-22c/ - zwitterions ~~in progress~~		* /zinc-22c/ - May 2024 version of zwitterions. temporary. for research.
	* /zinc-22d/ - additions to /zinc-22x/.		* /zinc-22d/ - additions to /zinc-22x/ that started in 2022.
			* /zinc-22e,f/ - UNUSED
	* /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.		* /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.
	* /zinc-22j/ - ~~(unused)~~		* /zinc-22h/ - carboxylates, for a research project. temporary for research.
			* /zinc-22i/ - anions. experimental temporary for research
	* /zinc-22n/ - the biggest single layer starting in 2021.		* /zinc-22j/ - UNUSED
	* /zinc-~~22v/ - anions. Also, k, l, m, o~~, p, q, r, s.		* /zinc-22k,l,m/ - anions, experimental, 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-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-22x/ - the original first layer starting 2020.
	* /zinc-22y/ - delta update starting May 2024		* /zinc-22y/ - delta update starting May 2024
			* /zinc-22z/ - zwiterions. experimental

			All molecules are make-on-demand, except /zinc-22a/ and /zinc-22g/.
			Again, 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.

	* ~~/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]]

Frodo: asdf

2024-05-16T18:46:41Z

asdf

← Older revision		Revision as of 18:46, 16 May 2024
Line 4:		Line 4:

	* /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.		* /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.

	* /zinc-22c/ - zwitterions in progress		* /zinc-22c/ - zwitterions in progress
			* /zinc-22d/ - additions to /zinc-22x/.

	* /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.		* /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.
			* /zinc-22j/ - (unused)

	* /zinc-22n/ - the biggest single layer starting in 2021.		* /zinc-22n/ - the biggest single layer starting in 2021.
	* /zinc-22w/ - Enamine Macrocycles first attempt May 2024		* /zinc-22v/ - anions. Also, k, l, m, o, p, q, r, s.
			* /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-22x/ - the original first layer starting 2020.
	* /zinc-22y/ - delta update starting May 2024		* /zinc-22y/ - delta update starting May 2024