1. Drug Discovery Program and Department of Molecular Pharmacology and Biological Chemistry, Northwestern University Medical School, Chicago, Illinois 60611-3008, Department of Informatics, ETH-Zentrum, CH-8092 Zürich, and Swiss Center for Super Computing, CH-6928 Manno, Switzerland, School of Engineering, Northwestern University, Evanston, Illinois 60208, and Core Technologies Area and Therapeutic Area Oncology, Novartis Pharma Inc., CH-4002 Basel, Switzerland