1. Department of Information Studies, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, United Kingdom, Department of Molecular Informatics, Johnson & Johnson Pharmaceutical R&D, Turnhoutseweg 30, 2340 Beerse, Belgium, Department of Medicinal Chemistry, Johnson & Johnson Pharmaceutical R&D, Jarama 75, 45007 Toledo, Spain, Department of Molecular Informatics, Johnson & Johnson Pharmaceutical R&D, Jarama 75, 45007 Toledo, Spain