1. Laboratory for Chemometrics and Cheminformatics, Department of Chemistry, University of Perugia, Via Elce di Sotto, 10, I-06123, Perugia, Italy, Departments of Medicinal Chemistry, ADME, and Molecular Informatics, Johnson and Johnson Pharmaceutical Research and Development, A Division of Janssen Pharmaceutica, Turnhoutseweg 30, 2340 Beerse, Belgium, and Molecular Discovery Ltd., 215 Marsh Road, Pinner, Middlesex, HA5 5NE London, U.K.