1. Department of Chemistry and Biochemistry, University of Notre Dame, Notre Dame, Indiana 46556, United States
2. Data Science and Modelling, Pharmaceutical Sciences, R&D, AstraZeneca Gothenburg, Pepparedsleden 1, SE-431 83 Mölndal, Sweden
3. Department of Chemistry and Molecular Biology, University of Gothenburg, SE-412 96 Gothenburg, Sweden