1. Pfizer Research Technology Center, Cambridge, Massachusetts 02139, Pfizer Global Research and Development, Ramsgate Road, Kent CT13 9NJ, Sandwich, United Kingdom, Molecular Discovery Limited, 215 Marsh Road, HA5 5NE, Pinner, Middlesex, United Kingdom, Laboratory of Chemometrics, University of Perugia, Via Elce di Sotto, 10 I-60123, Perugia, Italy, Syngenta, Schaffhauserstrasse, 4332 Stein AG, Switzerland, Lundbeck A/S, Ottiliavej 9, DK-25000, Copenhagen, Denmark