Chemistry Cartridge: NEAREST

Daylight 4.61, dayblob 46107, Oracle Server 8.13

The Chemistry Cartridge adds the NEAREST operator to SQL. When applied to a SMILES-containing column in a table, rows containing structures which match a given SMARTS pattern will be selected. This very powerful search is primarily useful for advanced users. Though this search is highly optimized, it can be relatively slow if all query nodes contain variablity. Note that this search takes a SMARTS (pattern) as input rather than a SMILES (structure). Other examples are also available.

Oracle table: COMPOUND_118616 (nci95 structures)
Find 10 nearest neighbors of this structure:


SQLPLUS session follows (show .sql file):

10:21:1998, 12:59:35

Elapsed: 00:00:00.00
old   3: where Nearest(smiles,'&1','&2')=1
new   3: where Nearest(smiles,'Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C','10')=1

------- --------------------------------------------------------------------------------------------------------------
 112391 Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
  98540 Cc1noc(NS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)c1C
  64789 Cc1noc(NS(=O)(=O)c2ccc(N=Nc3ccc(N)nc3N)cc2)c1C
   9712 Cc1noc(NS(=O)(=O)c2ccc(N=Nc3cc(N=Nc4ccc(cc4)S(=O)(=O)Nc5onc(C)c5C)c6c(NC(=O)C(Cl)Cl)cccc6c3OC(=O)C(Cl)Cl)cc2)c1C
 111398 O=c1[nH]oc(NS(=O)(=O)c2ccccc2)c1C3CCCCC3
  77047 Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
  68571 Cc1cc(NS(=O)(=O)c2ccc(NC(=O)NCCCl)cc2)no1
  21909 Cc1noc(NS(=O)(=O)c2ccc(N=C3C(=O)Nc4ccccc34)cc2)c1C
  86908 Cc1noc(N)c1C
  52739 Cc1noc(N)c1Sc2ccc(Br)cc2

10 rows selected.

Elapsed: 00:00:01.05

10:21:1998, 12:59:36

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