NAR Molecular Biology Database Collection entry number 903
Dunkel, M.1, Fullbeck, M.1, Neumann, S.1, Preissner, R.1
1Berlin Center of Genome Based Bioinformatics, 3D Datamining Group, Institute of Biochemistry, Charité - University Medicine Berlin, Monbijoustr. 2, 10117 Berlin Germany
SuperNatural is a database of ~ 50,000 natural compounds from different suppliers. To enable efficient identification of the desired compounds, we have implemented sub-structure searches with typical templates. Starting points for in silico screenings are about 2,500 well-known and classified natural compounds from a compendium that we have added. Possible medical applications can be detected via automatic searches for similar drugs in a free conformational drug database containing WHO-indications. Furthermore, we have computed about three million conformers, which are deployed to account for the flexibility of the compounds during usage of the 3D superposition algorithm that we have developed.
This work is supported by the BMBF funded Berlin Center for Genome Based Bioinformatics (BCB). We would like to thank the companies for their permissions to use their natural compound libraries.
Category: Structure Databases
Subcategory: Small molecules
Category: Other Molecular Biology Databases
Subcategory: Drugs and drug design
Go to the abstract in the NAR 2006 Database Issue.
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