1. Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K.
2. Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, U.K.
3. Data Sciences & Quantitative Biology, Discovery Sciences, R&D, AstraZeneca, Cambridge CB4 0WG, U.K.
4. Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Gothenburg SE-43183, Sweden