SuperPred: drug classification and target prediction

The drug classification scheme of the World Health Organization (WHO) [Anatomical Therapeutic Chemical (ATC)-code] connects chemical classification and therapeutic approach. It is generally accepted that compounds with similar physicochemical properties exhibit similar biological activity. If this hypothesis holds true for drugs, then the ATC-code, the putative medical indication area and potentially the medical target should be predictable on the basis of structural similarity. We have validated that the prediction of the drug class is reliable for WHOclassified drugs. The reliability of the predicted medical effects of the compounds increases with a rising number of (physico-) chemical properties similar to a drug with known function. The webserver translates a user-defined molecule into a structural fingerprint that is compared to about 6300 drugs, which are enriched by 7300 links to molecular targets of the drugs, derived through text mining followed by manual curation. Links to t...

• Type: Journal
• Year: 2008
• Where: NAR
• Authors: Mathias Dunkel, Stefan Günther, Jessica Ahmed, Burghardt Wittig, Robert Preissner
• Keywords: Drugs, Medical Indication Area, NAR 2008, Structural Similarity