1 Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Cambridge CB2 1EW, UK. Electronic address: ab454@cam.ac.uk.
2 Sosei Heptares, Steinmetz Building, Granta Park, Great Abington, Cambridge CB21 6DG, UK. Electronic address: Chris.DeGraaf@SoseiHeptares.com.
3 Sosei Heptares, Steinmetz Building, Granta Park, Great Abington, Cambridge CB21 6DG, UK. Electronic address: Noel.O'Boyle@SoseiHeptares.com.