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Faster Maximum Common Substructures

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Recently Syed Asad Rahman of the EBI sent around a message regarding some new code that he has been developing to perform maximum common substructure detection. It employs the CDK but also includes some alternative methods, which allow it to handle some cases for which the CDK takes forever. An example is determining the MCSS between the two molecules below. The new code from Syed detects the MCSS (though it takes a few seconds) whereas the CDK does not return after 1 minute.

1
2
c1cc(c(cc1)N1CCN(CC1)C(=O)C1C(CN(C1)C(C)C)c1ccc(cc1)Cl)CN(CC)CC
c1cc(c(cc1)N1CCN(CC1)C(=O)C1C(CN(C1)C(C)C)c1ccc(cc1)Cl)CNCCNC

While the sources haven’t been released yet, he has made a JAR file available along with some example code. It’s still in beta so there are some rough edges to the API as well as some edge cases that haven’t been caught. But overall, it seems to do a pretty good job for all the test cases I’ve thrown at it. To put it through its paces I put together a simple GUI to allow visual inspection of the resultant MCSS’s. It’s large because I bundled the entire CDK with it. Also, the substructure rendering is a little crude but does the job.

Written by Rajarshi Guha

February 19th, 2009 at 8:29 pm

Posted in cheminformatics,software

Tagged with , , , ,