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, 05:28:04

Elapsed: 00:00:00.00
old   3: where Nearest(smiles,'&1','&2')=1
new   3: where Nearest(smiles,'O=C1CN(N=Cc2ccc(o2)N(=O)=O)C(=O)N1','10')=1

------- ----------------------------------------------------
  78432 [O-][N+](=O)c1ccc(C=NN2CC(=O)NC2=O)o1
  55940 [O-][N+](=O)c1ccc(C=NN2CCNC2=O)o1
  43894 O=C1CN(N=Cc2ccco2)C(=O)N1
  95811 OCCN1CCN(N=Cc2ccc(o2)[N+](=O)[O-])C1=O
  20523 CC(C)OC(=O)CN1C(=O)CN(N=Cc2ccc(o2)[N+](=O)[O-])C1=O
  84632 OCCOC(=O)CN1C(=O)CN(N=Cc2ccc(o2)[N+](=O)[O-])C1=O
  59599 CCCOC(=O)CN1C(=O)CN(N=Cc2ccc(o2)[N+](=O)[O-])C1=O
  64883 [O-][N+](=O)c1ccc(C=NN2CCNC2=S)o1
  65726 CN(C)CCN(N=Cc1ccc(o1)[N+](=O)[O-])C(=O)N
  94097 CC(=O)NN=Cc1ccc(o1)N(=O)=O

10 rows selected.

Elapsed: 00:00:00.91

10:21:1998, 05:28:05

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