Ellman libraries - Revision history

Frodo: asdf

2017-03-20T00:11:50Z

asdf

← Older revision		Revision as of 00:11, 20 March 2017
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	* a propenal (Michael acceptor)		* a propenal (Michael acceptor)

	All libraries so far are cut strictly at ~~300 amu and~~ 3.5 LogP~~. We have 2D SMILES standing by for 300-350 and 350-400, which we can build rapidly on demand~~. ~~(we're fairly busy just building ZINC to 100 million molecules just now, but we can always make time...)~~		All libraries so far are cut strictly at 3.5 LogP. In the name, the first letter give the reagent-basis:

	In the name, the first letter give the reagent-basis:
	* A = aniline based		* A = aniline based
	* M = aMine based		* M = aMine based
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	The fourth and fifth characters specify the mwt maximum, thus 30= < 300. 35 = 300-350 and 40 = 350 - 400		The fourth and fifth characters specify the mwt maximum, thus 30= < 300. 35 = 300-350 and 40 = 350 - 400

	The chunking of molecules is very fine to allow for parallel docking. 0 = ref. 1=mid		The chunking of molecules is very fine, arguably too fine, to allow for parallel docking. 0 = ref. 1=mid

	The format of the files is /nfs/db/eldock/<LIBRARY>/<level1>/<level1>-<level2>-{ref\|mid}.db2.gz		The format of the files is /nfs/db/eldock/<LIBRARY>/<level1>/<level1>-<level2>-{ref\|mid}.db2.gz
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	CNC(C)(C)[C@@H]1[C@@H](C)C=C(C)CN1Cc1ccc(N)nc1 T3S3000000000013 ZINC000026895568.ZINC000001586526.ZINC000104617551		CNC(C)(C)[C@@H]1[C@@H](C)C=C(C)CN1Cc1ccc(N)nc1 T3S3000000000013 ZINC000026895568.ZINC000001586526.ZINC000104617551

	so now you know which three molecules you need to buy to make it.		so now you know which three molecules you need to buy to make it.

			= Current Status =
			* M2R35 - running

	~~/nfs/db/eldock/T3S30/T3S30.key~~.~~txt~~		* T1S35, T1R35 - built first time March 19
			* M2S30, M2R30 - rebuild March 18
	~~= Current Status =~~		* M3S30, M3R30 - rebuilt March 13.
			* M1S30, M1R30 Jan 24 - Feb 2

	* 300 libraries are ready for docking. They have some problems so they will be rebuilt by Feb 1.		old pipeline:
	* ~~however~~, ~~they are in a usable state right now~~		* A3S30, A3R30 Dec 12
	* ~~when the 300 libraries are complete:~~		* A1S30, A1R30 Nov 29
	* ~~we will do: 300-350 ("35") libraries~~		* T3S30, T3R30, T1S30, T1R30 Nov 29
	* and: 350-400 ("40") libraries

	[[Category:Libraries]]		[[Category:Libraries]]
	[[Category:Docking]]		[[Category:Docking]]

Frodo: /* Current Status */ asdf

2016-12-21T20:15:10Z

Current Status: asdf

← Older revision		Revision as of 20:15, 21 December 2016
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	= Current Status =		= Current Status =

	* ~~complete: A1R30, A1S30, T1R30,T1S30, T3R30, T3S30 (also uploaded to AWS S3)~~		* 300 libraries are ready for docking. They have some problems so they will be rebuilt by Feb 1.
	* ~~3D building~~ in ~~progress: A3R30, A3S30, M1R30, M1S30, M2R30, M2S30, M3R30, M3S30~~		* however, they are in a usable state right now
	* when ~~above~~ complete, 300-350 ("35") libraries		* when the 300 libraries are complete:
	* ~~when previous complete,~~ 350-400 ("40") libraries		* we will do: 300-350 ("35") libraries
			* and: 350-400 ("40") libraries

	[[Category:Libraries]]		[[Category:Libraries]]
	[[Category:Docking]]		[[Category:Docking]]

Frodo: /* Current Status */ asdf

2016-11-30T23:28:57Z

Current Status: asdf

← Older revision		Revision as of 23:28, 30 November 2016
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	= Current Status =		= Current Status =

	* complete: A1R30, A1S30, T1R30,T1S30, T3R30, T3S30		* complete: A1R30, A1S30, T1R30,T1S30, T3R30, T3S30 (also uploaded to AWS S3)
	* in progress: A3R30, A3S30		* 3D building in progress: A3R30, A3S30, M1R30, M1S30, M2R30, M2S30, M3R30, M3S30
	* before Dec 15: M1R30, M1S30, M2R30, M2S30, M3R30, M3S30 ~~(not yet built)~~
	* when above complete, 300-350 ("35") libraries		* when above complete, 300-350 ("35") libraries
	* when previous complete, 350-400 ("40") libraries		* when previous complete, 350-400 ("40") libraries

Frodo: /* Current Status */ asdf

2016-11-30T06:05:11Z

Current Status: asdf

← Older revision		Revision as of 06:05, 30 November 2016
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	= Current Status =		= Current Status =

	* complete: A1R30		* complete: A1R30, A1S30, T1R30,T1S30, T3R30, T3S30
	* in progress: A1S30, T1R30		* in progress: A3R30, A3S30
	* will appear next 7 days: T1S30, T3R30, T3S30
	* ~~after that~~: A3R30, A3S30 ~~(still building)~~
	* before Dec 15: M1R30, M1S30, M2R30, M2S30, M3R30, M3S30 (not yet built)		* before Dec 15: M1R30, M1S30, M2R30, M2S30, M3R30, M3S30 (not yet built)
	* 300-350 ("35") libraries		* when above complete, 300-350 ("35") libraries
	* 350-400 ("40") libraries		* when previous complete, 350-400 ("40") libraries

	[[Category:Libraries]]		[[Category:Libraries]]
	[[Category:Docking]]		[[Category:Docking]]

Frodo: /* Current Status */ asdf

2016-11-30T03:19:40Z

Current Status: asdf

← Older revision		Revision as of 03:19, 30 November 2016
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	* after that: A3R30, A3S30 (still building)		* after that: A3R30, A3S30 (still building)
	* before Dec 15: M1R30, M1S30, M2R30, M2S30, M3R30, M3S30 (not yet built)		* before Dec 15: M1R30, M1S30, M2R30, M2S30, M3R30, M3S30 (not yet built)
			* 300-350 ("35") libraries
			* 350-400 ("40") libraries

	[[Category:Libraries]]		[[Category:Libraries]]
	[[Category:Docking]]		[[Category:Docking]]

Frodo: /* Current Status */ asdf

2016-11-30T03:17:54Z

Current Status: asdf

← Older revision		Revision as of 03:17, 30 November 2016
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	* complete: A1R30		* complete: A1R30
	* in progress: A1S30		* in progress: A1S30, T1R30
	* will appear next 7 days: ~~T1R30,~~ T1S30, T3R30, T3S30		* will appear next 7 days: T1S30, T3R30, T3S30
	* after that: A3R30, A3S30		* after that: A3R30, A3S30 (still building)
	* before Dec 15: M1R30, M1S30, M2R30, M2S30, M3R30, M3S30		* before Dec 15: M1R30, M1S30, M2R30, M2S30, M3R30, M3S30 (not yet built)

	[[Category:Libraries]]		[[Category:Libraries]]
	[[Category:Docking]]		[[Category:Docking]]

Frodo: asf

2016-11-30T03:15:37Z

asf

← Older revision		Revision as of 03:15, 30 November 2016
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	= Current Status =		= Current Status =

	* complete: ~~None~~		* complete: A1R30
	* in progress: ~~A1R30~~		* in progress: A1S30
	* will appear next 7 days: ~~A1S30,~~ T1R30, T1S30, T3R30, T3S30		* will appear next 7 days: T1R30, T1S30, T3R30, T3S30
	* after that: A3R30, A3S30		* after that: A3R30, A3S30
	* before Dec 15: M1R30, M1S30, M2R30, M2S30, M3R30, M3S30		* before Dec 15: M1R30, M1S30, M2R30, M2S30, M3R30, M3S30

Frodo: asdf

2016-11-30T00:02:53Z

asdf

← Older revision		Revision as of 00:02, 30 November 2016
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	/nfs/db/eldock/T3S30/T3S30.key.txt		/nfs/db/eldock/T3S30/T3S30.key.txt

			= Current Status =

			* complete: None
			* in progress: A1R30
			* will appear next 7 days: A1S30, T1R30, T1S30, T3R30, T3S30
			* after that: A3R30, A3S30
			* before Dec 15: M1R30, M1S30, M2R30, M2S30, M3R30, M3S30

	[[Category:Libraries]]		[[Category:Libraries]]
	[[Category:Docking]]		[[Category:Docking]]

Frodo: asdf

2016-11-29T23:40:43Z

asdf

← Older revision		Revision as of 23:40, 29 November 2016
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	The second letter gives the reaction #, 1 2 or 3, using Ellman's scheme.		The second letter gives the reaction #, 1 2 or 3, using Ellman's scheme.

	The third letter is R or S and ~~correspond~~ to the two enantiomers that can be made		The third letter is R or S and corresponds to the two enantiomers that can be made.

	The fourth and fifth characters specify the mwt maximum, thus 30= < 300. 35 = 300-350 and 40 = 350 - 400		The fourth and fifth characters specify the mwt maximum, thus 30= < 300. 35 = 300-350 and 40 = 350 - 400

Frodo: asdf

2016-11-29T23:40:07Z

asdf

← Older revision		Revision as of 23:40, 29 November 2016
Line 4:		Line 4:
	* a propenal (Michael acceptor)		* a propenal (Michael acceptor)

	All libraries so far are cut strictly at 300 amu and 3.5 LogP. We have 2D SMILES standing by for 300-350 and 350-400, which we can build rapidly on demand.		All libraries so far are cut strictly at 300 amu and 3.5 LogP. We have 2D SMILES standing by for 300-350 and 350-400, which we can build rapidly on demand. (we're fairly busy just building ZINC to 100 million molecules just now, but we can always make time...)

	In the name, the first letter give the reagent-basis:		In the name, the first letter give the reagent-basis: