ZINC15:examples

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 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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