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ORCIDJohn B. O. Mitchell
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2020 – today
- 2022
[j43]Emiliano A. Videla Rodriguez, Fábio Pértille
, Carlos Guerrero-Bosagna, John B. O. Mitchell, Per Jensen, V. Anne Smith:
Practical application of a Bayesian network approach to poultry epigenetics and stress. BMC Bioinform. 23(1): 261 (2022)
2010 – 2019
- 2017
- [j42]Samuel Boobier, Anne Osbourn, John B. O. Mitchell:
Can human experts predict solubility better than computers? J. Cheminformatics 9(1): 63:1-63:14 (2017) - 2016
- [j41]James L. McDonagh, David S. Palmer, Tanja Van Mourik, John B. O. Mitchell:
Are the Sublimation Thermodynamics of Organic Molecules Predictable? J. Chem. Inf. Model. 56(11): 2162-2179 (2016) - 2015
- [j40]Katarina Nikolic, Lazaros Mavridis, Oscar M. Bautista-Aguilera, José Marco-Contelles, Holger Stark, Maria do Carmo Carreiras, Ilaria Rossi, Paola Massarelli, Danica Agbaba, Rona R. Ramsay, John B. O. Mitchell:
Predicting targets of compounds against neurological diseases using cheminformatic methodology. J. Comput. Aided Mol. Des. 29(2): 183-198 (2015) - [j39]Hamse Y. Mussa, David Marcus, John B. O. Mitchell, Robert C. Glen:
Verifying the fully "Laplacianised" posterior Naïve Bayesian approach and more. J. Cheminformatics 7: 27:1-27:11 (2015) - [j38]Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen:
A note on utilising binary features as ligand descriptors. J. Cheminformatics 7: 58:1-58:3 (2015) - [j37]Hamse Y. Mussa, John B. O. Mitchell, Avid M. Afzal:
The Parzen Window method: In terms of two vectors and one matrix. Pattern Recognit. Lett. 63: 30-35 (2015) - 2014
- [j36]Luna De Ferrari, John B. O. Mitchell:
From sequence to enzyme mechanism using multi-label machine learning. BMC Bioinform. 15: 150 (2014) - [j35]James L. McDonagh, Neetika Nath, Luna De Ferrari, Tanja Van Mourik, John B. O. Mitchell:
Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. J. Chem. Inf. Model. 54(3): 844-856 (2014) - [j34]Alexios Koutsoukas, Robert Lowe, Yasaman KalantarMotamedi, Hamse Y. Mussa, Werner Klaffke, John B. O. Mitchell, Robert C. Glen, Andreas Bender:
Erratum for "In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window". J. Chem. Inf. Model. 54(7): 2180-2182 (2014) - [j33]Neetika Nath, John B. O. Mitchell, Gustavo Caetano-Anollés:
The Natural History of Biocatalytic Mechanisms. PLoS Comput. Biol. 10(5) (2014) - [j32]Khadija Musayeva, Tristan Henderson, John B. O. Mitchell, Lazaros Mavridis:
PFClust: an optimised implementation of a parameter-free clustering algorithm. Source Code Biol. Medicine 9: 5 (2014) - 2013
- [j31]Lazaros Mavridis, Neetika Nath, John B. O. Mitchell:
PFClust: a novel parameter free clustering algorithm. BMC Bioinform. 14: 213 (2013) - [j30]Daniel Barker, David E. K. Ferrier, Peter W. H. Holland, John B. O. Mitchell, Heleen Plaisier, Michael G. Ritchie, Steven D. Smart:
4273pi: Bioinformatics education on low cost ARM hardware. BMC Bioinform. 14: 243 (2013) - [j29]Lazaros Mavridis, John B. O. Mitchell:
Predicting the protein targets for athletic performance-enhancing substances. J. Cheminformatics 5: 31 (2013) - [j28]Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen:
Full "Laplacianised" posterior naive Bayesian algorithm. J. Cheminformatics 5: 37 (2013) - [j27]Alexios Koutsoukas, Robert Lowe, Yasaman KalantarMotamedi, Hamse Y. Mussa, Werner Klaffke, John B. O. Mitchell, Robert C. Glen, Andreas Bender:
In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window. J. Chem. Inf. Model. 53(8): 1957-1966 (2013) - 2012
- [j26]Neetika Nath, John B. O. Mitchell:
Is EC class predictable from reaction mechanism? BMC Bioinform. 13: 60 (2012) - [j25]Robert Lowe, Hamse Y. Mussa, Florian Nigsch, Robert C. Glen, John B. O. Mitchell:
Predicting the mechanism of phospholipidosis. J. Cheminformatics 4: 2 (2012) - [j24]Richard Marchese Robinson, Robert C. Glen, John B. O. Mitchell:
Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets. J. Cheminformatics 4(S-1): 6 (2012) - 2011
- [j23]Robert Lowe, Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen:
Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier. J. Chem. Inf. Model. 51(7): 1539-1544 (2011) - [j22]Pedro J. Ballester, John B. O. Mitchell:
Comments on "Leave-Cluster-Out Cross-Validation Is Appropriate for Scoring Functions Derived from Diverse Protein Data Sets": Significance for the Validation of Scoring Functions. J. Chem. Inf. Model. 51(8): 1739-1741 (2011) - 2010
- [j21]Pedro J. Ballester, John B. O. Mitchell:
A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking. Bioinform. 26(9): 1169-1175 (2010) - [j20]Daniel E. Almonacid, Emmanuel R. Yera, John B. O. Mitchell, Patricia C. Babbitt:
Quantitative Comparison of Catalytic Mechanisms and Overall Reactions in Convergently Evolved Enzymes: Implications for Classification of Enzyme Function. PLoS Comput. Biol. 6(3) (2010)
2000 – 2009
- 2008
- [j19]Laura D. Hughes, David S. Palmer, Florian Nigsch, John B. O. Mitchell:
Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P. J. Chem. Inf. Model. 48(1): 220-232 (2008) - [j18]Florian Nigsch, John B. O. Mitchell:
How To Winnow Actives from Inactives: Introducing Molecular Orthogonal Sparse Bigrams (MOSBs) and Multiclass Winnow. J. Chem. Inf. Model. 48(2): 306-318 (2008) - [j17]Florian Nigsch, Andreas Bender, Jeremy L. Jenkins, John B. O. Mitchell:
Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics. J. Chem. Inf. Model. 48(12): 2313-2325 (2008) - 2007
- [j16]Chrysi Konstantinou-Kirtay, John B. O. Mitchell, James A. Lumley:
Scoring functions and enrichment: a case study on Hsp90. BMC Bioinform. 8 (2007) - [j15]Edward O. Cannon, Ata Amini, Andreas Bender, Michael J. E. Sternberg, Stephen H. Muggleton, Robert C. Glen, John B. O. Mitchell:
Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds. J. Comput. Aided Mol. Des. 21(5): 269-280 (2007) - [j14]David S. Palmer, Noel M. O'Boyle, Robert C. Glen, John B. O. Mitchell:
Random Forest Models To Predict Aqueous Solubility. J. Chem. Inf. Model. 47(1): 150-158 (2007) - [j13]Gemma L. Holliday, Daniel E. Almonacid, Gail J. Bartlett, Noel M. O'Boyle, James W. Torrance, Peter Murray-Rust, John B. O. Mitchell, Janet M. Thornton:
MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms. Nucleic Acids Res. 35(Database-Issue): 515-520 (2007) - 2006
- [j12]Edward O. Cannon, Andreas Bender, David S. Palmer, John B. O. Mitchell:
Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport. J. Chem. Inf. Model. 46(6): 2369-2380 (2006) - [j11]Florian Nigsch, Andreas Bender, Bernd van Buuren, Jos Tissen, Eduard Nigsch, John B. O. Mitchell:
Melting Point Prediction Employing k-Nearest Neighbor Algorithms and Genetic Parameter Optimization. J. Chem. Inf. Model. 46(6): 2412-2422 (2006) - [c1]Edward O. Cannon, John B. O. Mitchell:
Classifying the World Anti-Doping Agency's 2005 Prohibited List Using the Chemistry Development Kit Fingerprint. CompLife 2006: 173-182 - 2005
- [j10]Gemma L. Holliday, Gail J. Bartlett, Daniel E. Almonacid, Noel M. O'Boyle, Peter Murray-Rust, Janet M. Thornton, John B. O. Mitchell:
MACiE: a database of enzyme reaction mechanisms. Bioinform. 21(23): 4315-4316 (2005) - [j9]Peter Murray-Rust, John B. O. Mitchell, Henry S. Rzepa:
Chemistry in Bioinformatics. BMC Bioinform. 6: 141 (2005) - [j8]Peter Murray-Rust, John B. O. Mitchell, Henry S. Rzepa:
Communication and re-use of chemical information in bioscience. BMC Bioinform. 6: 180 (2005) - 2003
- [j7]Dushyanthan Puvanendrampillai, John B. O. Mitchell:
Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein-ligand complexes. Bioinform. 19(14): 1856-1857 (2003) - 2001
- [j6]Irene Nobeli, John B. O. Mitchell, Alexander Alex, Janet M. Thornton:
Evaluation of a knowledge-based potential of mean force for scoring docked protein-ligand complexes. J. Comput. Chem. 22(7): 673-688 (2001) - [j5]John B. O. Mitchell:
The Relationship between the Sequence Identities of Alpha Helical Proteins in the PDB and the Molecular Similarities of Their Ligands. J. Chem. Inf. Comput. Sci. 41(6): 1617-1622 (2001)
1990 – 1999
- 1999
- [j4]John B. O. Mitchell, Roman A. Laskowski, Alexander Alex, Janet M. Thornton:
BLEEP - potential of mean force describing protein-ligand interactions: I. Generating potential. J. Comput. Chem. 20(11): 1165-1176 (1999) - [j3]John B. O. Mitchell, Roman A. Laskowski, Alexander Alex, Mark J. Forster, Janet M. Thornton:
BLEEP - potential of mean force describing protein-ligand interactions: II. Calculation of binding energies and comparison with experimental data. J. Comput. Chem. 20(11): 1177-1185 (1999) - [j2]John B. O. Mitchell, Alexander Alex, Michael Snarey:
SATIS: Atom Typing from Chemical Connectivity. J. Chem. Inf. Comput. Sci. 39(4): 751-757 (1999) - 1994
- [j1]Richard J. Wheatley, John B. O. Mitchell:
Gaussian Multipoles in Practice: Electrostatic Energeis for Intermolecular Potentials. J. Comput. Chem. 15(11): 1187-1198 (1994)
Coauthor Index
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