Resources: Difference between revisions
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| catalogs || vendor and annotated catalogs || 400 || a) catalogs whose members are biogenic (but see also endogenous, metabolite) [http://zinc15.docking.org/catalogs/subsets/biogenic]<br />b) The ChEMBL20 catalog [http://zinc15.docking.org/catalogs/chembl20/]<br />c) Items in the DrugBank FDA catalogs [http://zinc15.docking.org/catalogs/dbfda/items/] Interestingly, this shows clearly when a DrugBank ID has been expanded into multiple ZINC IDs. | | catalogs || vendor and annotated catalogs || 400 || a) catalogs whose members are biogenic (but see also endogenous, metabolite) [http://zinc15.docking.org/catalogs/subsets/biogenic]<br />b) The ChEMBL20 catalog [http://zinc15.docking.org/catalogs/chembl20/]<br />c) Items in the DrugBank FDA catalogs [http://zinc15.docking.org/catalogs/dbfda/items/] Interestingly, this shows clearly when a DrugBank ID has been expanded into multiple ZINC IDs. | ||
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| genes || UniProt Gene Symbols || 2800 || a gene | | genes || UniProt Gene Symbols || 2800 || a) All Class A GPCR genes [http://zinc15.docking.org/genes/subsets/gpcra/]<br />b) The BTK gene [http://zinc15.docking.org/genes/BTK]<br />c) SEA Predicted ligands for 5-HT2A [http://zinc15.docking.org/genes/HTR2A/predictions/] | ||
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| catitems || What they are called in the source catalog || 1 billion || about original catalog information | | catitems || What they are called in the source catalog || 1 billion || about original catalog information |
Revision as of 20:37, 6 July 2015
A resource is the type of thing you are asking for (substance, catalog, gene, etc). Resources are written as plurals in the URL, indicating that the result is always a selection from among them. Each ZINC URL may specify only one resource. The URL syntax here covers both the web pages and the API. We currently support the following resources:
Resource | Is a set of | Approximate Number |
Example use of this resource when the answer to your question is: a) a list of these things b) one of these things, or c) things derived from a single one of these things. |
---|---|---|---|
substances | molecules | 200,000,000 | a) purchasable compounds [1] b) ZINC ID 53 [2] c) All genes hit by compound ZINC597013 [3] |
catalogs | vendor and annotated catalogs | 400 | a) catalogs whose members are biogenic (but see also endogenous, metabolite) [4] b) The ChEMBL20 catalog [5] c) Items in the DrugBank FDA catalogs [6] Interestingly, this shows clearly when a DrugBank ID has been expanded into multiple ZINC IDs. |
genes | UniProt Gene Symbols | 2800 | a) All Class A GPCR genes [7] b) The BTK gene [8] c) SEA Predicted ligands for 5-HT2A [9] |
catitems | What they are called in the source catalog | 1 billion | about original catalog information |
protomers | 3D representations | 6 million and growing | various protonated and tautomerized forms of the molecule in 3D |
targets | UniProt accession codes | 3800 | species-specific molecular targets |
activities | Observed | 220,000 | about individual observations of biological activity of small molecules. |
clusterreps | Cluster representatives | 3900 | about chemical diversity of ligands for genes |
clusters | Clustered compounds by gene | 220,000 | about compounds for genes organized by chemotype. |
majorclasses | asdf asdf | 15 | asdfasfd sadf |
subclasses | asdf asdf | 44 | asdfasfd sadf |
organisms | asdf asdf | 5 | asdfasfd sadf |
tools | asdf asdf | 10,000 | Reserved for future use |
ecfp4s | lala | 100,000,000 | fingerprints |
predictions | SEA predictions | 1 billion | sea |
atccodes | atc codes | 1500 | atccodes |
generelations | gene_relations | 250,000 | gene_relations |
observations | obs | 280,000 | obs |
Historical note: In ZINC 12, the reference-table was always substances, and thus the result of any query was always a set of molecules. A few reports such as vendor and target listings were available via the webpages, but were not supported by the API. This is a substantial change that appeared first in ZINC 15.