1. Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander Universität Erlangen-Nürnberg, Nägelsbachstrasse 52, 91052 Erlangen (Germany); Department of Lead Discovery, Boehringer−Ingelheim Pharma GmbH & Co. KG, 88397 Biberach (Germany); and Centre for Molecular Design, University of Portsmouth, Mercantile House, Hampshire Terrace, Portsmouth, PO1 2EG, United Kingdom