John B. O. Mitchell

Publication Activity (10 Years)

Years Active: 1994-2022
Publications (10 Years): 3

Top Topics

Bayes Classifier

Practical Application

Clustering Algorithm

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

Source Code Biol. Medicine

Publications

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) (2022)
Samuel Boobier, Anne Osbourn, John B. O. Mitchell
Can human experts predict solubility better than computers? J. Cheminformatics 9 (1) (2017)
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) (2016)
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) (2015)
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 (2015)
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 (2015)
Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen
A note on utilising binary features as ligand descriptors. J. Cheminformatics 7 (2015)
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) (2014)
Luna De Ferrari, John B. O. Mitchell
From sequence to enzyme mechanism using multi-label machine learning. BMC Bioinform. 15 (2014)
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) (2014)
Neetika Nath, John B. O. Mitchell, Gustavo Caetano-Anollés
The Natural History of Biocatalytic Mechanisms. PLoS Comput. Biol. 10 (5) (2014)
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 (2014)
Hamse Y. Mussa, John B. O. Mitchell, Robert C. Glen
Full "Laplacianised" posterior naive Bayesian algorithm. J. Cheminformatics 5 (2013)
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 (2013)
Lazaros Mavridis, John B. O. Mitchell
Predicting the protein targets for athletic performance-enhancing substances. J. Cheminformatics 5 (2013)
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) (2013)
Lazaros Mavridis, Neetika Nath, John B. O. Mitchell
PFClust: a novel parameter free clustering algorithm. BMC Bioinform. 14 (2013)
Robert Lowe, Hamse Y. Mussa, Florian Nigsch, Robert C. Glen, John B. O. Mitchell
Predicting the mechanism of phospholipidosis. J. Cheminformatics 4 (2012)
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) (2012)
Neetika Nath, John B. O. Mitchell
Is EC class predictable from reaction mechanism? BMC Bioinform. 13 (2012)
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) (2011)
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) (2011)
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) (2010)
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)
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) (2008)
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) (2008)
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) (2008)
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) (2007)
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) (2007)
Chrysi Konstantinou-Kirtay, John B. O. Mitchell, James A. Lumley
Scoring functions and enrichment: a case study on Hsp90. BMC Bioinform. 8 (2007)
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) (2007)
Florian Nigsch, Andreas Bender, Bernd van Buuren, Jos Tissen, Eduard Nigsch, John B. O. Mitchell
-Nearest Neighbor Algorithms and Genetic Parameter Optimization. J. Chem. Inf. Model. 46 (6) (2006)
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) (2006)
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)
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) (2005)
Peter Murray-Rust, John B. O. Mitchell, Henry S. Rzepa
Chemistry in Bioinformatics. BMC Bioinform. 6 (2005)
Peter Murray-Rust, John B. O. Mitchell, Henry S. Rzepa
Communication and re-use of chemical information in bioscience. BMC Bioinform. 6 (2005)
Dushyanthan Puvanendrampillai, John B. O. Mitchell
Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein-ligand complexes. Bioinform. 19 (14) (2003)
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) (2001)
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) (2001)
John B. O. Mitchell, Alexander Alex, Michael Snarey
SATIS: Atom Typing from Chemical Connectivity. J. Chem. Inf. Comput. Sci. 39 (4) (1999)
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) (1999)
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) (1999)
Richard J. Wheatley, John B. O. Mitchell
Gaussian Multipoles in Practice: Electrostatic Energeis for Intermolecular Potentials. J. Comput. Chem. 15 (11) (1994)