1. Computational Life Science Cluster (CLIC), Chemical Biology Center (KBC), Umeå University, SE-90187 Umeå, Sweden, Department of Chemistry, Umeå University, SE-90187 Umeå, Sweden, Umetrics AB, Box 7960, SE-90719 Umeå, Sweden, and AstraZeneca R&D, SE-43183 Mölndal, Sweden