ZINC15:examples: Difference between revisions

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http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id,tanimoto_similarity/gene.name%20eq%20DRD2&ecfp4.data%20similarto%20c1cc2c(cc1O)[C@H](CC2)Cc3c[nH]cn3%20within%200.39?count=all
== Molecular features ==
http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id/structure contains
here another
http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id,best_purchasable/substance.features%20contains%20201,&catalog.purchasable gt 9?count=all. 
and another
http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id,best_purchasable/substance.features%20contains%20216,&catalog.purchasable gt 9?count=all. 
available features
http://zincapi.ucsf.bkslab.org/v1/features/txt:feature_id%2Cdescription%2Crecipe/. (supporting information).   
another one
http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id,tanimoto_similarity/substance.features%20contains%20201,&ecfp4.data%20similarto%20CC(=O)Oc1ccccc1C(=O)O%20within%20.5%20using%20tanitmoto 
and another:
http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id,tanimoto_similarity/substance.features%20contains%20201,&ecfp4.data%20similarto%20CC(=O)Oc1ccccc1C(=O)O%20within%20.5?count=all. 
and another
http://zincapi.ucsf.bkslab.org/v1/substances/txt:smiles,zinc_id,tanimoto_similarity/substance.features%20contains%20213,&ecfp4.data%20similarto%20CC(=O)Oc1ccccc1C(=O)O%20within%20.5?count=all
For instance, to look up the drug aripiprazole by its InChI use
zinc15.docking.org/substances?inchi=InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29).
To look it (aripiprazole) up by its InChIkey, use
zinc15.docking.org/substances?inchikey=CEUORZQYGODEFX-UHFFFAOYSA-N
To look up molecules that share the same molecular framework of aripiprazole, use
zinc15.docking.org/substances?inchikey=CEUORZQYGODEFX%
Whereas InChI and InChIkeys are increasingly widely available, an InChI to SMILES translator is available to help facilitate the transition at:
zinc15.docking.org/actions/translate




Revision as of 20:35, 25 March 2015

Examples from the paper

From the abstract

ZINC15:examples:abstract

From the introduction

ZINC15:examples:introduction

From the Results

ZINC15:examples:results-tables

ZINC15:examples:results-figures

ZINC15-examples:results-text



Actions

Translate 

zinc15.docking.org/actions/translate

Nearest Metabolite 

zinc15.docking.org/actions/translate

Build dockable library 

zinc15.docking.org/actions/build-library

One-step reactions 

zinc15.docking.org/actions/reaction

orphan

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


Website Main entry points

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

Browse all target classes in ZINC

http://zinc15.docking.org/target_classes

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


List options

Wait, what are the available major classes? 

 http://zinc15.docking.org/majorclasses

And the available organism types? 

http://zinc15.docking.org/organisms

Back to Webapi

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