1. Fraunhofer FIRST, Kekuléstrasse 7, 12489 Berlin, Germany, Computer Science, University of Potsdam, August-Bebel-Strasse 89, 14482 Potsdam, Germany, Friedrich Miescher Laboratory of the Max Planck Society, Spemannstrasse 39, 72076 Tübingen, Germany, idalab GmbH, Mohrenstrasse 63, 10117 Berlin, Germany, and Computational Chemistry, Schering AG, Müllerstrasse 178, 13342 Berlin, Germany