SuperNatural: a searchable database of available natural compounds

Although tremendous effort has been put into synthetic libraries, most drugs on the market are still 10 natural compounds or derivatives thereof. There are encyclopaedias of natural compounds, but the availability of these compounds is often unclear and catalogues from numerous suppliers have to be checked. To overcome these problems we have compiled a 15 database of 50 000 natural compounds from different suppliers. To enable efficient identification of the desired compounds, we have implemented substructure searches with typical templates. Starting points for in silico screenings areabout 2500 well-known and 20 classified natural compounds from a compendium that we have added. Possible medical applications can be ascertained via automatic searches for similar drugs in a free conformational drug database containing WHO indications. Furthermore, we have com25 puted about three million conformers, which are deployed to account for the flexibilities of the compounds when the 3D superpos...

• Type: Journal
• Year: 2006
• Where: NAR
• Authors: Mathias Dunkel, Melanie Füllbeck, Stefanie Neumann, Robert Preissner
• Keywords: Drug, NAR 2006, Natural Compounds, Tremendous Effort