PMC

Cumulative recall for ATC-recognition relative to rank of retrieval.

Assembly of the SuperPred server and possible requests for ATC-code prediction. Data: the SuperPred server now contains 2500 compounds of the SuperDrug database. Additionally, 3800 experimental drugs were classified and stored on the server. The drugs are annotated by 7300 links to targets. Methods: the structural properties of the compounds are stored in so-called structural fingerprints, where each bit encodes for an element of the compound structure. The similarity of two compounds is calculated by using the Tanimoto coefficient. Moreover, physicochemical properties are stored for each compound. SuperPred can be used to find new targets for ligands and vice versa to find new ligands for medical biological targets. There are two possibilities to use the SuperPred server. The figure shows two examples for querying the SuperPred server.