John Mitchell

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Janet M ThorntonSenior Scientist, European Molecular Biology Laboratory - European Institute of Bioinformatics (EMBLZweryfikowany adres z ebi.ac.uk
robert c. glenCambridge University and Imperial College LondonZweryfikowany adres z cam.ac.uk
David S PalmerUniversity of Strathclyde || Dxcover LtdZweryfikowany adres z strath.ac.uk
Florian NigschDirector Data Science, Novartis Institutes for BioMedical ResearchZweryfikowany adres z flo.nigsch.com
James L. McDonaghRedx PharmaceuticalsZweryfikowany adres z redxpharma.com
Gemma L. HollidayAstraZenecaZweryfikowany adres z astrazeneca.com
Tanja van MourikReader, School of Chemistry, University of St AndrewsZweryfikowany adres z st-andrews.ac.uk
Andreas BenderKhalifa University; University of Cambridge; Pangea Bio; Universitatea Babeș-Bolyai; UMF ClujZweryfikowany adres z ku.ac.ae
Noel M. O'BoyleComputational Chemist, Nxera Pharma, Cambridge, UKZweryfikowany adres z soseiheptares.com
Lazaros MavridisAbbVie - Director, International Data ScienceZweryfikowany adres z abbvie.com
Roman A LaskowskiEuropean Bioinformatics Institute (EBI)Zweryfikowany adres z ebi.ac.uk
V Anne SmithSchool of Biology, University of St AndrewsZweryfikowany adres z st-andrews.ac.uk
Pedro BallesterRoyal Society Wolfson Fellow & Senior Lecturer at Imperial College LondonZweryfikowany adres z imperial.ac.uk
Neetika NathSenior Scientists Clinical BioinformaticsZweryfikowany adres z boehringer-ingelheim.com
Simon DobsonProfessor of Computer Science, University of St AndrewsZweryfikowany adres z st-andrews.ac.uk
Luna De FerrariSenior Research OfficerZweryfikowany adres z ed.ac.uk
Daniel E. AlmonacidCSO, Digbi HealthZweryfikowany adres z digbihealth.com
Rachael SkynerOmass TherapeuticsZweryfikowany adres z omass.com
Peter MannUniversity of St AndrewsZweryfikowany adres z st-andrews.ac.uk
Katarina NikolicProfessor of Pharmaceutical chemistry, University of BelgradeZweryfikowany adres z pharmacy.bg.ac.rs

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John Mitchell

Reader in Chemistry, University of St Andrews

Zweryfikowany adres z st-andrews.ac.uk - Strona główna

Bioinformatics Protein Structure Quantum Chemistry Machine Learning Solubility


Tytuł Sortuj wg cytatów Sortuj wg roku Sortuj wg tytułu	Cytowane przez Cytowane przez	Rok
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	966	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	576	2015
Machine learning methods in chemoinformatics JBO Mitchell Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (5), 468-481, 2014	557	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	418	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	291	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	280	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	256	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	233	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	186	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	168	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	151	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	137	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	135	2008
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	129	2014
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	122	1992
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
Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules JL McDonagh, N Nath, L De Ferrari, T Van Mourik, JBO Mitchell Journal of chemical information and modeling 54 (3), 844-856, 2014	106	2014

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