29/10/2013 - Room C209 at 14:00 - External Seminar
(Charité - Universitätsmedizin Berlin)
Drug-target relations are not considered as one-to-one relations anymore. Today, about millions of publicly available affinity measurements create a diverse landscape. Here, we present an analysis of this data with respect to the predictability of the affinity profile of novel compounds. Therefore, 2D similarity screening, fragment-based approaches and conformational 3D similarity are compared. An example shows the prediction of an unrelated and so far unknown target of an approved drug via similarity profiling. The foreseeing of adverse effects as well as drug repositioning are potential fields of application.