ZINC15:Syntax

This is a description of the ZINC 15 api.

The general form of a ZINC 15 api request is

http://host:port/target/format:variable1,variable2/query_specification

Targets

There is one target per ZINC api request. In ZINC 12, all api queries were implicitly substances, thus the result of any query was a set up 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 in ZINC 15.

• substances
• ecfp4s
• catalogitems
• catalogs
• protomers
• genes
• targets
• activities
• organisms

Query Variables

Objects from among these may be specified as part of a query_specification.

• substance (sub_id, structure, inchikey, up_date, logp, tpsa, hbd, hba)
• structure (mwt, logp, tpsa, hba, hbd, num_atoms, num_heavy_atoms, rotatable_bonds, num_hetero_atoms, num_rings, inchi)
• protomer (prot_id, sub_id_fk, desolv_apol, desolv_pol, net_charge)
• catalog (cat_id, name, short_name, purchasable, free, version, updated, bb, np, drug)
• catalogitem (sub_id_fk, cat_id_fk, supplier_code, depleted)
• ecfp4 (???)
• modeltype (???
• gene (short_name
• annotation (swissprot, uniprot, target, gene, affinity )
• activity (affinitynM, target, gene, organism)
• organism (name)

Query operators

• These may be used : =, > , < , >=, <=, !=, @> (contains), <@ (contained in)

• Also: eq, gt, lt, ge, le, ne, contains, containedin, between, like, is, not, startswith, endswith, similarto

NP, Drug and BB

• NP = 0=unknown, 1=biogenic, 2=metabolite, 3=endogenous human metabolite
• BB; f=not bb, t=bb
• Drug: 0 = unknown, 1=in annotated catalog, 2=bioactive,4=bioactive in vitro <= 1uM
• Drug: 5= bioactive in cells <= 1uM, 6=in man, 8 = world drug, 10=FDA approved drug

= Similarity and Substructure

.../substance.structure similarto c1ccccc1CCCOC within .7 using tanimoto

/substance/txt:zinc_id/substance isa metabolite

/substances/txt:zinc_id?sort=substance.structure+near+c1ccccc1CCNC+using+dice

Closest purchasable metabolite

select s.sub_id, s.smiles, tanimoto_sml(f.data,    bfp_from_binary_text('\x804300004000200080400000800000008220800040000120008002002011000010040081010000002840400009d040048000020200001a404100000002000040')), short_name from fingerprints.ecfp4_data as f join fingerprints.ecfp4_id on ecfp4_id=f.ecfp4_fk join substance as s on s.ecfp4_fk=ecfp4_id join catalog_item on sub_id_fk=s.sub_id join catalog on cat_id_fk=cat_id where f.ecfp4_fk < 1000000 and purchasable > 30 order by bfp_from_binary_text('\x804300004000200080400000800000008220800040000120008002002011000010040081010000002840400009d040048000020200001a404100000002000040') <%> f.data limit 5;