Chemistry Cartridge: SIMILAR

Daylight 4.61, dayblob 46107, Oracle Server 8.13

The Chemistry Cartridge adds the SIMILAR operator to SQL. When applied to a SMILES-containing column, rows containing structures which are similar to a given structure are selected. The binary Tanimoto coefficient is used for similarity determination: a value of 1.0 means "identical", 0.0 means "completely dissimliar". The level of similarity to be required is user-adjustable. At high levels (~0.8 or more), this is a fast, robust search type. At low levels (~0.65 or less), the results are not meaningful and result in large answer sets. Other examples are also available.

Oracle table: COMPOUND_118616 (nci95 structures)
Structures at least 0.90 similar to this structure:


SQLPLUS session follows (show .sql file):

10:22:1998, 12:57:15

Elapsed: 00:00:00.00
old   2: where Similar(smiles,'&1',&2,1)=1
new   2: where Similar(smiles,'CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C',0.9,1)=1

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Elapsed: 00:00:00.90

10:22:1998, 12:57:16

Daylight Chemical Information Systems, Inc.