John Mitchell

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Janet M ThorntonSenior Scientist, European Molecular Biology Laboratory - European Institute of Bioinformatics (EMBLVerified email at ebi.ac.uk
robert c. glenCambridge University and Imperial College LondonVerified email at cam.ac.uk
David S PalmerUniversity of Strathclyde || Dxcover LtdVerified email at strath.ac.uk
Florian NigschDirector Data Science, Novartis Institutes for BioMedical ResearchVerified email at flo.nigsch.com
James L. McDonaghRedx PharmaceuticalsVerified email at redxpharma.com
Gemma L. HollidayAstraZenecaVerified email at astrazeneca.com
Tanja van MourikReader, School of Chemistry, University of St AndrewsVerified email at st-andrews.ac.uk
Andreas BenderUniversity of Cambridge; Pangea Bio; Universitatea Babeș-Bolyai; UMF ClujVerified email at cam.ac.uk
Noel M. O'BoyleComputational Chemist, Nxera Pharma, Cambridge, UKVerified email at soseiheptares.com
Lazaros MavridisAbbvie - Director, Data ScienceVerified email at abbvie.com
Roman A LaskowskiEuropean Bioinformatics Institute (EBI)Verified email at ebi.ac.uk
V Anne SmithSchool of Biology, University of St AndrewsVerified email at st-andrews.ac.uk
Pedro BallesterRoyal Society Wolfson Fellow & Senior Lecturer at Imperial College LondonVerified email at imperial.ac.uk
Neetika NathSenior Scientists Clinical BioinformaticsVerified email at boehringer-ingelheim.com
Luna De FerrariSenior AI ResearcherVerified email at ed.ac.uk
Daniel E. AlmonacidCSO, Digbi HealthVerified email at digbihealth.com
Simon DobsonProfessor of Computer Science, University of St AndrewsVerified email at st-andrews.ac.uk
Rachael SkynerOmass TherapeuticsVerified email at omass.com
Peter MannUniversity of St AndrewsVerified email at st-andrews.ac.uk
Katarina NikolicProfessor of Pharmaceutical chemistry, University of BelgradeVerified email at pharmacy.bg.ac.rs

John Mitchell

Reader in Chemistry, University of St Andrews

Verified email at st-andrews.ac.uk - Homepage

Bioinformatics Protein Structure Quantum Chemistry Machine Learning Solubility


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A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking PJ Ballester, JBO Mitchell Bioinformatics 26 (9), 1169-1175, 2010	886	2010
A review of methods for the calculation of solution free energies and the modelling of systems in solution RE Skyner, JL McDonagh, CR Groom, T van Mourik, JBO Mitchell Physical Chemistry Chemical Physics 17 (9), 6174-6191, 2015	549	2015
Machine learning methods in chemoinformatics JBO Mitchell Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (5), 468-481, 2014	535	2014
Random forest models to predict aqueous solubility DS Palmer, NM O'Boyle, RC Glen, JBO Mitchell Journal of chemical information and modeling 47 (1), 150-158, 2007	400	2007
Amino/aromatic interactions in proteins: is the evidence stacked against hydrogen bonding? JBO Mitchell, CL Nandi, IK McDonald, JM Thornton, SL Price Journal of molecular biology 239 (2), 315-331, 1994	392	1994
Protein folds and functions ACR Martin, CA Orengo, EG Hutchinson, S Jones, M Karmirantzou, ... Structure 6 (7), 875-884, 1998	289	1998
BLEEP—potential of mean force describing protein–ligand interactions: I. Generating potential JBO Mitchell, RA Laskowski, A Alex, JM Thornton Journal of Computational Chemistry 20 (11), 1165-1176, 1999	277	1999
Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization F Nigsch, A Bender, B van Buuren, J Tissen, E Nigsch, JBO Mitchell Journal of chemical information and modeling 46 (6), 2412-2422, 2006	246	2006
Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P LD Hughes, DS Palmer, F Nigsch, JBO Mitchell Journal of chemical information and modeling 48 (1), 220-232, 2008	229	2008
Understanding the functional roles of amino acid residues in enzyme catalysis GL Holliday, JBO Mitchell, JM Thornton Journal of Molecular Biology 390 (3), 560-577, 2009	172	2009
In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window A Koutsoukas, R Lowe, Y KalantarMotamedi, HY Mussa, W Klaffke, ... Journal of chemical information and modeling 53 (8), 1957-1966, 2013	165	2013
BLEEP—potential of mean force describing protein–ligand interactions: II. Calculation of binding energies and comparison with experimental data JBO Mitchell, RA Laskowski, A Alex, MJ Forster, JM Thornton Journal of computational chemistry 20 (11), 1177-1185, 1999	156	1999
Protein recognition of adenylate: an example of a fuzzy recognition template SL Moodie, JBO Mitchell, JM Thornton Journal of molecular biology 263 (3), 486-500, 1996	153	1996
Ligand-target prediction using Winnow and naive Bayesian algorithms and the implications of overall performance statistics F Nigsch, A Bender, JL Jenkins, JBO Mitchell Journal of chemical information and modeling 48 (12), 2313-2325, 2008	134	2008
Predicting intrinsic aqueous solubility by a thermodynamic cycle DS Palmer, A Llinàs, I Morao, GM Day, JM Goodman, RC Glen, ... Molecular Pharmaceutics 5 (2), 266-279, 2008	131	2008
Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein–ligand complexes D Puvanendrampillai, JBO Mitchell Bioinformatics 19 (14), 1856-1857, 2003	123	2003
Towards an understanding of the arginine-aspartate interaction JBO Mitchell, JM Thornton, J Singh, SL Price Journal of molecular biology 226 (1), 251-262, 1992	121	1992
Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules? DS Palmer, JBO Mitchell Molecular Pharmaceutics 11 (8), 2962-2972, 2014	118	2014
The nature of the N-H … O=C hydrogen bond: An intermolecular perturbation theory study of the formamide/formaldehyde complex JBO Mitchell, SL Price Journal of Computational Chemistry 11 (10), 1217-1233, 1990	117	1990
First-principles calculation of the intrinsic aqueous solubility of crystalline druglike molecules DS Palmer, JL McDonagh, JBO Mitchell, T van Mourik, MV Fedorov Journal of chemical theory and computation 8 (9), 3322-3337, 2012	99	2012

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