External DPhil Examiner John B. O. Mitchell (External examiner), University of Oxford, 6 Jan 2015 Other (examining, reviewing) External EngD Examiner John B. O. Mitchell (External examiner), University College London, 7 Jan 2015 Other (examining, reviewing) International Science Summer School John B. O. Mitchell (Invited speaker), 22 Jul 2014 Participation in workshop, seminar, course External PhD Examiner John B. O. Mitchell (External examiner), University of Cambridge, 29 Aug 2014 Other (examining, reviewing) Discovery Chemistry Congress, Munich, 2013 John B. O. Mitchell (Invited speaker), 19 Mar 2013 → 20 Mar 2013 Participation in conference ScotCHEM Computational Symposium 2013 John B. O. Mitchell (Organiser), 13 Jun 2013 → 14 Jun 2013 Participation in conference Sutton Trust Summer School John B. O. Mitchell (Invited speaker), 1 Jul 2013 Participation in workshop, seminar, course International Science Summer School John B. O. Mitchell (Invited speaker), 23 Jul 2013 Participation in workshop, seminar, course Open Drug Discovery, Strathclyde, 2013 John B. O. Mitchell (Keynote/plenary speaker), 15 Oct 2013 Participation in conference BSRC Seminar John B. O. Mitchell (Invited speaker), 22 Nov 2013 Participation in workshop, seminar, course

A review of methods for the calculation of solution free energies and the modelling of systems in solution Skyner, R. E., McDonagh, J. L., Groom, C. R., van Mourik, T. & Mitchell, J. B. O. 17 Mar 2015 In : Physical Chemistry Chemical Physics. 17, 9, p. 6174-6191 Predicting targets of compounds against neurological diseases using cheminformatic methodology Nikolic, K., Mavridis, L., Bautista-Aguilera, O. M., Marco-Contelles, J., Stark, H., Carreiras, M. D. C., Rossi, I., Massarelli, P., Agbaba, D., Ramsay, R. R. & Mitchell, J. B. O. Feb 2015 In : Journal of Computer-Aided Molecular Design. 29, 2, p. 183-198 One origin for metallo-β-lactamase activity, or two? An investigation assessing a diverse set of reconstructed ancestral sequences based on a sample of phylogenetic trees Alderson, R. G., Barker, D. & Mitchell, J. B. O. Oct 2014 In : Journal of Molecular Evolution. 79, 3-4, p. 117-129 The natural history of biocatalytic mechanisms Nath, N., Mitchell, J. B. O. & Caetano-Anolles, G. 29 May 2014 In : PLoS Computational Biology. 10, 5, e1003642 From sequence to enzyme mechanism using multi-label machine learning De Ferrari, L. & Mitchell, J. B. O. 19 May 2014 In : BMC Bioinformatics. 150 Machine learning methods in chemoinformatics Mitchell, J. B. O. 24 Feb 2014 In : Wiley Interdisciplinary Reviews: Computational Molecular Science. 4, 5, p. 468–481 Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules McDonagh, J., Nath, N., De Ferrari, L., van Mourik, T. & Mitchell, J. B. O. 24 Feb 2014 In : Journal of Chemical Information and Modeling. Article ASAP, p. 844-856 PFClust: an optimised implementation of a parameter-free clustering algorithm Musayeva, K., Henderson, T., Mitchell, J. B. O. & Mavridis, L. Feb 2014 In : Source Code for Biology and Medicine. 9, 5 4273π: bioinformatics education on low cost ARM hardware Barker, D., Ferrier, D. E. K., Holland, P. W. H., Mitchell, J. B. O., Plaisier, H., Ritchie, M. G. & Smart, S. D. 12 Aug 2013 In : BMC Bioinformatics. 14, 243 PFClust: a novel parameter free clustering algorithm Mavridis, L., Nath, N. & Mitchell, J. B. O. 3 Jul 2013 In : BMC Bioinformatics. 14, 213, 213