1. Bayer Technology Services GmbH, Biophysics, 51368 Leverkusen, Germany, BAYER AG, Bayer HealthCare, Chemical Research, 42096 Wuppertal, Germany, Bayer Technology Services GmbH, Computational Solutions, 51368 Leverkusen, Germany, and Institute of Pharmaceutical Technology, University of Frankfurt, 60439 Frankfurt, Germany