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John Mitchell
John Mitchell
Reader in Chemistry, University of St Andrews
Bestätigte E-Mail-Adresse bei st-andrews.ac.uk - Startseite
Titel
Zitiert von
Zitiert von
Jahr
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
9672010
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
5762015
Machine learning methods in chemoinformatics
JBO Mitchell
Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (5), 468-481, 2014
5572014
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
4182007
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
3921994
Protein folds and functions
ACR Martin, CA Orengo, EG Hutchinson, S Jones, M Karmirantzou, ...
Structure 6 (7), 875-884, 1998
2911998
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
2801999
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
2562006
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
2342008
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
1862009
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
1682013
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
1561999
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
1511996
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
1372008
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
1352008
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
1292014
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
1232003
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
1221992
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
1171990
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
1062014
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