Functional group identification

I am currently looking for a method of automatically assigning functional groups and fragments to structures within a database. Ideally, I would like to scan an SDF file against a configuration file of predefined functionalities (SMILES / SMARTS) and return hits for the appropriate groups.

Has anyone else addressed this challenge and if so, which tools did you use? I have looked briefly at Pmapper and ScreenMD, but have not been able to get the output I would like. I would appreciate any tips from people who have tackled this or similar problems.

Thanks in advance

Mike Campbell

Hi Mike,

You are right, neither pmapper nor screenmd are meant for this kind of job.

Did you try jcsearch? You may also wish to take a look at fragmenter.

HTH

 

Miklos