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. McDonaghSernaBioVerified email at serna.bio
Gemma L. HollidayAstraZenecaVerified email at astrazeneca.com
Tanja van MourikReader, School of Chemistry, University of St AndrewsVerified email at st-andrews.ac.uk
Andreas BenderProfessor Molecular Informatics Cambridge; CITO Pangea Bio; Researcher Universitatea Babeș-BolyaiVerified email at cam.ac.uk
Noel M. O'BoyleComputational Chemist, Sosei Heptares, 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
Daniel E. AlmonacidCSO, Digbi HealthVerified email at digbihealth.com
Luna De FerrariSenior AI ResearcherVerified email at ed.ac.uk
Rachael SkynerOmass TherapeuticsVerified email at omass.com
Simon DobsonProfessor of Computer Science, University of St AndrewsVerified email at st-andrews.ac.uk
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	824	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	517	2015
Machine learning methods in chemoinformatics JBO Mitchell Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (5), 468-481, 2014	500	2014
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	388	1994
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	386	2007
Protein folds and functions ACR Martin, CA Orengo, EG Hutchinson, S Jones, M Karmirantzou, ... Structure 6 (7), 875-884, 1998	285	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	273	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	237	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	222	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	162	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	161	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	154	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	152	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	131	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	129	2008
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	122	1992
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	120	2003
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	116	1990
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	112	2014
The determination of the crystal structure of anhydrous theophylline by X-ray powder diffraction with a systematic search algorithm, lattice energy calculations, and 13C and … EDL Smith, RB Hammond, MJ Jones, KJ Roberts, JBO Mitchell, SL Price, ... The Journal of Physical Chemistry B 105 (24), 5818-5826, 2001	99	2001

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