Revision as of 04:11, 14 February 2014

The Quick Search Bar may be used to enter free-form text to query ZINC. The goal is to offer fast google-like simplicity. The input is interpreted as follows. Wildcards are supported

Number(s)

If it is a number, interpret as a ZINC ID. To force this behavior, prefix with zinc:

e.g. (All are supported)
     zinc:32768
     32768
     32768 55535 7

Number-Number-Number

If it is of the form number-number-number, interpret as a CAS number. For force this behavior, prefix with cas:

e.g. (All are supported)
      cas:5-6-10
      6-54-2
      3-5-6 3-4-2

SMILES and SMARTS

If it is a valid SMILES, interpret as "90% similar to". To force this behavior, prefix with smiles:

Optionally after SMILES (SMARTS) add identical, exact, substructure, 80% or 0.8 (or any value) for corresponding searches.

e.g. (All are supported)
     smiles:O=C1CCN1 substructure
     smiles:O=C1CCN1 77%  
     C1CCNCC1 exact

Name

Attempt to interpret as name of molecule. To force this behavior, prefix with name: or drug:

e.g.  (All are supported)
      drug:cetirizine
      drug:*pram
      ibuprofen

Target

Attempt to interpret as target name. Uniprot and SwissProt codes as well as target names are supported. To force this behavior, prefix with target:

e.g. (All are supported)
     target:5ht1a*       
     target:hdac*
     target:DRD2_HUMAN
     DRD2_HUMAN
     target:Q2LFS1

Catalog

Attempt to interpret as catalog name. To force this behavior, prefix with catalog:

e.g. (All are supported)
     ChemBridge
     catalog:Enamine
     catalog:asin

Attempt to interpret as a catalog code, optionally prefixed with catalog name. Thus

e.g. (All are supported)
     ChemBridge T12345
     vendor:ChemBridge T12345
     Enamine 194394*
     vendor:12345 (any compound called 12345 by any vendor)

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