1. Emerging Focus Pharmacoinformatics, Department of Medicinal Chemistry, University of Vienna, Althanstrasse 14, 1090 Wien, Austria, Computer-Chemie-Centrum, Institute of Organic Chemistry, University of Erlangen-Nuernberg, Germany, Institute of Medical Chemistry, Medical University of Vienna, Waehringer Strasse 10, 1090 Wien, Austria, and SPECS and BioSPECS B.V., Fleminglaan 16, 2289 CP Rijswijk, The Netherlands