1. Institute of Pharmacy, Computer Aided Molecular Design Group, University of Innsbruck, Innrain 52c and Center for Molecular Biosciences Innsbruck (CMBI), Peter-Mair-Strasse 1, A-6020 Innsbruck, Austria, Inte:Ligand GmbH, Clemens Maria Hofbauer-Gasse 6, A-2344 Maria Enzersdorf, Austria, Accelrys Inc., 10188 Telesis Court, Suite 100, San Diego, California 92121, and Accelrys SARL, Parc Club Orsay Université, 20, rue Jean Rostand, 91898 Orsay, Cedex, France