Workflow for prediction of biological effects of drugs. A, The workflow prediction of biological effects based on an arbitrary chemical structure. B, Molecular structures of rosuvastatin (RSV), fenofibrate (FF), LXR-activator T0901317 (T09). The structures were uploaded into MetaDrug™ and a similarity search was performed based on the structures of the input compounds (with the Tanimoto coefficient, used to calculate similarities and differences, set at 0.7). The direct and indirect targets provided were used for enrichment analysis. C, Overview of the biochemical analyses that were performed to validate the predictions on different levels (plasma lipids, protein activity and expression, endpoint disease).
Kleemann et al. BMC Systems Biology 2011 5:125 doi:10.1186/1752-0509-5-125