ZINC15:examples: Difference between revisions
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= Examples from the paper = | |||
== From the introduction == | |||
1) “What is the nearest metabolite or drug to my compound?” | |||
2) “Which FDA approved drugs are also metabolites?” | |||
3) “Which compounds are in Drugbank but not in ChEMBL Drugstore?” | |||
4) “Which genes have a ligand reported that binds at 10nM concentration or better?" | |||
5) “Which targets do hydroxamic acids bind to?” | |||
6) “Which vendors sell the most biogenic compounds (natural products), and what are those compounds?” | |||
7) “How many primary amines as for sale in preparative quantitites?” | |||
== From Methods == | |||
== From Results == | |||
== From Discussion == | |||
Revision as of 19:48, 5 March 2015
Examples from the paper
From the introduction
1) “What is the nearest metabolite or drug to my compound?”
2) “Which FDA approved drugs are also metabolites?”
3) “Which compounds are in Drugbank but not in ChEMBL Drugstore?”
4) “Which genes have a ligand reported that binds at 10nM concentration or better?"
5) “Which targets do hydroxamic acids bind to?”
6) “Which vendors sell the most biogenic compounds (natural products), and what are those compounds?”
7) “How many primary amines as for sale in preparative quantitites?”
From Methods
From Results
From Discussion
zinc15.docking.org/substances.txt:smiles,zinc_id,tanimoto_similarity? catalog.purchasable%20gt%209&ecfp4.data%20similarto%20CC(=O)Oc1ccccc1C(=O)O%20within%20.5?count=all
we list as many as we can here, from the paper, with variants.
Browse all compounds in ZINC
http://zinc15.docking.org/substances
Variant 1: all in-stock compounds, as SMILES
http://zinc15.docking.org/substances.smi/in-stock
Variant 2: all biogenic building blocks sold by Sigma Aldrich, as an Excel spreadsheet
http://zinc15.docking.org/substances.xlsx?catalog.name=sialbb&catalog.np=1
Browse all vendors in ZINC.
http://zinc15.docking.org/catalogs
Variant 1:
http://zinc15.docking.org/catalogs
Variant 2:
http://zinc15.docking.org/catalogs
Browse all genes in ZINC.
http://zinc15.docking.org/catalogs
Variant 1: eukaryotic genes
http://zinc15.docking.org/catalogs?organism.name=Eukaryotic
Variant 2: genes for eukaryotic transporters
http://zinc15.docking.org/catalogs?major_class.name='transporter'&organism.type=E
Wait, what are the available major classes?
http://zinc15.docking.org/majorclasses
And the available organism types?
http://zinc15.docking.org/organisms
More...
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