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 | 849 | 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 | 531 | 2015 |
Machine learning methods in chemoinformatics JBO Mitchell Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (5), 468-481, 2014 | 517 | 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 | 389 | 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 | 388 | 2007 |
Protein folds and functions ACR Martin, CA Orengo, EG Hutchinson, S Jones, M Karmirantzou, ... Structure 6 (7), 875-884, 1998 | 287 | 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 | 276 | 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 | 239 | 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 | 225 | 2008 |
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 | 164 | 2013 |
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 | 164 | 2009 |
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 | 133 | 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 | 130 | 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 | 121 | 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 | 117 | 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 | 114 | 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 | 98 | 2001 |