1. Molecular Discovery Limited, 215 Marsh Road, Pinner, Middlesex, London HA5 5NE, United Kingdom, Laboratory for Chemometrics and Cheminformatics, Chemistry Department, University of Perugia, Via Elce di sotto 10, I-06123 Perugia, Italy, Pfizer Global Research and Development, Sandwich Laboratories, Sandwich, Kent CT13 9NJ, United Kingdom, and Lundbeck A/S, Ottiliavej 9, DK-2500 Copenhagen, Denmark