1. Department of Chemistry and Molecular Biology, University of Gothenburg, SE-41296 Gothenburg, Sweden
2. Department of Chemistry and Chemical Engineering, Chalmers University of Technology, SE-41296 Gothenburg, Sweden
3. Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, Pepparedsleden 1, Mölndal SE-43183, Sweden