1. School of Molecular and Cellular Biology, Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, UK.
2. Biomedical Sciences Research Complex, University of St. Andrews, St. Andrews KY16 9ST, UK.
3. BioScreening Technology Group, Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, UK.
4. Astbury Centre for Structural Molecular Biology, Faculty of Biological Sciences, University of Leeds, Leeds LS2 9JT, UK.
5. Schrödinger GmbH, Mannheim, Germany.
6. Schrödinger Inc., Cambridge, MA 02142, USA.