Combichem - Revision history

Frodo: asdf

2015-08-07T22:14:19Z

asdf

← Older revision		Revision as of 22:14, 7 August 2015
Line 1:		Line 1:
	You can use our server to do Combinatorial chemistry to create a virtual library of syntheticaly,		You can use our server to do Combinatorial chemistry to create a virtual library of syntheticaly,

			step1:
			/nfs/home/xiaobo/covalent_dock_nir/londonir_method/library_build/reaction_X096/reaction/noSH2/run_smi_reaction.sh noSH2.smi step1.2-pyrimidine.smi
			step2:
			/nfs/home/xiaobo/covalent_dock_nir/londonir_method/library_build/reaction_X096/reaction2_benzyl_Sulfonyl_fluoride_para/run_smi_reaction.sh step1.out.smi step2.1-benzyl_Sulfonyl_fluoride.smi

	Drug analogs of citalopram		Drug analogs of citalopram

Frodo: asdf

2015-04-03T05:43:37Z

asdf

← Older revision		Revision as of 05:43, 3 April 2015
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	You can use our server to do Combinatorial chemistry to create a virtual library of syntheticaly,		You can use our server to do Combinatorial chemistry to create a virtual library of syntheticaly,

	~~hmmm, this is just a list~~ of ~~urls to capture~~.		Drug analogs of citalopram
			http://gimel.compbio.ucsf.edu:8088/substances/subsets/drugs/?ecfp4.data:tanimoto=3794601

			Drugs that are aggregators
			http://gimel.compbio.ucsf.edu:8088/substances/subsets/aggregators+drugs/

	In ChEMBL, 1-10 uM, and an aggregator		In ChEMBL, 1-10 uM, and an aggregator

Frodo: asdf

2015-04-02T21:35:13Z

asdf

← Older revision		Revision as of 21:35, 2 April 2015
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	In ChEMBL, 1-10 uM, and an aggregator		In ChEMBL, 1-10 uM, and an aggregator
	http://gimel.compbio.ucsf.edu:8088/activities.txt?substance.features:contains=220&activity.affinity:between=5,6&catalog.short_name=chembl20&count=all		http://gimel.compbio.ucsf.edu:8088/activities.txt?substance.features:contains=220&activity.affinity:between=5,6&catalog.short_name=chembl20&count=all

			and purchasable, and custom columns:
			wget -o 1.log -O 1.txt "http://gimel.compbio.ucsf.edu:8088/activities.txt:substance.smiles,substance.zinc_id,affinity,gene.name?activity.affinity:between=5,5.2&catalog.short_name=chembl20&substance.purchasability=50&count=all"

	correct.		correct.

Frodo: asdf

2015-04-02T21:12:58Z

asdf

← Older revision		Revision as of 21:12, 2 April 2015
Line 2:		Line 2:

	hmmm, this is just a list of urls to capture.		hmmm, this is just a list of urls to capture.

			In ChEMBL, 1-10 uM, and an aggregator
			http://gimel.compbio.ucsf.edu:8088/activities.txt?substance.features:contains=220&activity.affinity:between=5,6&catalog.short_name=chembl20&count=all

	correct.		correct.

Frodo: asdf

2015-03-31T19:43:04Z

asdf

← Older revision		Revision as of 19:43, 31 March 2015
Line 2:		Line 2:

	hmmm, this is just a list of urls to capture.		hmmm, this is just a list of urls to capture.

			correct.
			http://zinc15.docking.org:8015/substances/subsets/metabolites+purchasable?ecfp4.data:tanimoto=153

			ecfp4.ecfp4_fk:lt=100000;

Frodo: asdf

2015-03-26T21:45:48Z

asdf

← Older revision		Revision as of 21:45, 26 March 2015
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	hmmm, this is just a list of urls to capture.		hmmm, this is just a list of urls to capture.


			wget -o 3a.log -O 3a.smi http://localhost:8088/substances.txt:smiles,sub_id,purchasability?substance.structure:contains=[ND1]&catalog.bb=True&substance.purchasability:gt=9&count=all
			1.23 M so far

Frodo at 22:37, 25 March 2015

2015-03-25T22:37:30Z

← Older revision		Revision as of 22:37, 25 March 2015
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			purchasable in-man compounds
	http://zinc15.docking.org:8015/substances.txt?features:contains=213		http://zinc15.docking.org:8015/substances.txt?features:contains=213&substance.purchasability=boutique


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	http://zinc15.docking.org:8015/substances.txt:smiles,sub_id,dice,similarity?ecfp4.data:dice=zinc53		http://zinc15.docking.org:8015/substances.txt:smiles,sub_id,dice,similarity?ecfp4.data:dice=zinc53

			purchasable amines as building blocks
			http://zinc15.docking.org:8015/substances.txt?substance.structure:contains=[ND1]&catalog.bb=True&substance.purchasability:gt=9

			peroxide:
			http://zinc15.docking.org:8015/substances/?substance.structure:contains=[O][O]

			similar to dopamine
			http://zinc15.docking.org:8015/substances/?ecfp4.data:tanimoto=33882


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	[[Category:ZINC15]]		[[Category:ZINC15]]

Frodo: asdf

2015-03-25T22:02:41Z

asdf

New page

You can use our server to do Combinatorial chemistry to create a virtual library of syntheticaly,

hmmm, this is just a list of urls to capture.

http://zinc15.docking.org:8015/substances.txt?features:contains=213

http://zinc15.docking.org:8015/substances.txt?substance.features:contains=201&substance.purchasability=boutique

http://zinc15.docking.org:8015/substances.txt?substance.features:contains=201&substance.purchasability=on-demand

http://zinc15.docking.org:8015/substances.txt?substance.features:contains=201&substance.purchasability=in-stock

http://zinc15.docking.org:8015/substances.txt?substance.features:contains=201&substance.purchasability=premier

http://zinc15.docking.org:8015/substances/?inchikey:prefix=WSEQXVZVJXJVFP

http://zinc15.docking.org:8015/substances/ZINC000003794601.txt

http://zinc15.docking.org:8015/substances.txt:smiles,sub_id,dice,similarity?ecfp4.data:dice=zinc53

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