Resources: Difference between revisions
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| rings || Ring systems || 10,000 || a) List of rings [http://zinc15.docking.org/rings/]<br />b) something here<br />c) something here | | rings || Ring systems || 10,000 || a) List of rings [http://zinc15.docking.org/rings/]<br />b) something here<br />c) something here | ||
| - | |- | ||
| toolcompounds || Tool compounds || 3000 || 3 chosen, 10 short listed, max, per target<br />a) List of tool compounds [http://zinc15.docking.org/toolcompounds/]<br />b) something goes here<br />c) something here. | | toolcompounds || Tool compounds || 3000 || 3 chosen, 10 short listed, max, per target<br />a) List of tool compounds [http://zinc15.docking.org/toolcompounds/]<br />b) something goes here<br />c) something here. | ||
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Revision as of 17:04, 11 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 | a) All molecules where the original supplier code begins with B1234 [10] b) N.B. There is no unique key for supplier codes, so you cannot necessairily select one. The purpose of the catitem code allows you to write queries that originate in another catalog Items in the HMDB database, where the catalog code starts with HMDB1 and the gene it is active against starts with ADR. [11] Compounds sold by Frontier, beginning with B123 and containing a pyridine ring. [12] |
protomers | 3D representations | 6 million and growing | a) Molecules with a charge of minus 2 at pH 7.4. [13] b) One individual representation in 3D SDF format [14] c) Catalogs that this molecule can be found in [15] |
targets | UniProt accession codes | 3800 | a) Information about targets by uniprot code in ZINC as a text file [16] b) Information about the FTO_HUMAN gene. [17] c) Substances annotated to bind FTO_HUMAN [18] |
activities | Observed | 220,000 | a) Individual data points of compound-target associations [19] b) The individual activites are not exposed in a way you can see. c) All activities better than 1 nM [20] |
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 | Major classes | 15 | a) A list of major classes [21] b) The membrane_receptor major class [22] c) genes in the enzyme major class [23] Another examples: substances in the genes in the major class of ion channels [24] |
subclasses | Subclasses | 44 | a) A list of subclasses http://zinc15.docking.org/subclasses] b) The GPCR-A subclass [25] c) The substances that bind the GPCR F subclass [26] |
organisms | asdf asdf | 5 | a) List of supported organisms [27] b) not supported c) not supported |
tools | asdf asdf | 10,000 | a) List of tool compounds [28] b) Tool compound number 100 [29] c) Tool compounds for GPCR-A targets [30] |
ecfp4s | lala | 100,000,000 | a) List of fingerprints [31] b) Fingerprint for ZINC53 [32] c) Fingerprints for all ligands for MR [33] |
predictions | SEA predictions | 1 billion | a) List of predictions [34] b) Prediction #1 [35] c) Predictions for ADRB2 [36] |
atccodes | atc codes | 1500 | a) List of ATC codes [37] b) ATC code L01A (cancer) [38] c) something goes here... |
generelations | gene_relations | 250,000 | a) List of gene-gene relations [39] b) Gene relation #1 [40] c) Gene relations for gene OPRK [41] |
observations | obs | 280,000 | a) List of observations [42] b) Something goes here c) Something goes here too. |
patterns | SMARTS patterns | 535 patterns, 2.5 M entries | a) List of patterns [43] b) Something here c) Something here |
rings | Ring systems | 10,000 | a) List of rings [44] b) something here c) something here |
toolcompounds | Tool compounds | 3000 | 3 chosen, 10 short listed, max, per target a) List of tool compounds [45] b) something goes here c) something here. |
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.