1. Center for Molecular Design, Janssen Pharmaceutica N.V., Antwerpsesteenweg 37, B-2350 Vosselaar, Belgium, Theoretical Chemistry Group, Debye Institute, Utrecht University, Padualaan 14, 3584 CH Utrecht, The Netherlands, and Leiden/Amsterdam Center for Drug Research (LACDR), Division of Medicinal Chemistry, Department of Pharmacology, Faculty of Chemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands