Gaussian Multipoles in Practice: Electrostatic Energeis for Intermolecular Potentials. - Richard J. Wheatley; John B. O. Mitchell (J. Comput. Chem., 1994)

BLEEP - potential of mean force describing protein-ligand interactions: II. Calculation of binding energies and comparison with experimental data. - John B. O. Mitchell; Roman A. Laskowski; Alexander Alex; Mark J. Forster; Janet M. Thornton (J. Comput. Chem., 1999)

BLEEP - potential of mean force describing protein-ligand interactions: I. Generating potential. - John B. O. Mitchell; Roman A. Laskowski; Alexander Alex; Janet M. Thornton (J. Comput. Chem., 1999)

SATIS: Atom Typing from Chemical Connectivity. - John B. O. Mitchell; Alexander Alex; Michael Snarey (J. Chem. Inf. Comput. Sci., 1999)

Evaluation of a knowledge-based potential of mean force for scoring docked protein-ligand complexes. - Irene Nobeli; John B. O. Mitchell; Alexander Alex; Janet M. Thornton (J. Comput. Chem., 2001)

The Relationship between the Sequence Identities of Alpha Helical Proteins in the PDB and the Molecular Similarities of Their Ligands. - John B. O. Mitchell (J. Chem. Inf. Comput. Sci., 2001)

Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein-ligand complexes. - Dushyanthan Puvanendrampillai; John B. O. Mitchell (Bioinform., 2003)

MACiE: a database of enzyme reaction mechanisms. - Gemma L. Holliday; Gail J. Bartlett; Daniel E. Almonacid; Noel M. O'Boyle; Peter Murray-Rust; Janet M. Thornton; John B. O. Mitchell (Bioinform., 2005)

Chemistry in Bioinformatics. - Peter Murray-Rust; John B. O. Mitchell; Henry S. Rzepa (BMC Bioinform., 2005)

Communication and re-use of chemical information in bioscience. - Peter Murray-Rust; John B. O. Mitchell; Henry S. Rzepa (BMC Bioinform., 2005)

Classifying the World Anti-Doping Agency's 2005 Prohibited List Using the Chemistry Development Kit Fingerprint. - Edward O. Cannon; John B. O. Mitchell (CompLife, 2006)

Chemoinformatics-Based Classification of Prohibited Substances Employed for Doping in Sport. - Edward O. Cannon; Andreas Bender 002; David S. Palmer; John B. O. Mitchell (J. Chem. Inf. Model., 2006)

Melting Point Prediction Employing k-Nearest Neighbor Algorithms and Genetic Parameter Optimization. - Florian Nigsch; Andreas Bender 002; Bernd van Buuren; Jos Tissen; Eduard Nigsch; John B. O. Mitchell (J. Chem. Inf. Model., 2006)

Scoring functions and enrichment: a case study on Hsp90. - Chrysi Konstantinou-Kirtay; John B. O. Mitchell; James A. Lumley (BMC Bioinform., 2007)

Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds. - Edward O. Cannon; Ata Amini; Andreas Bender 002; Michael J. E. Sternberg; Stephen H. Muggleton; Robert C. Glen; John B. O. Mitchell (J. Comput. Aided Mol. Des., 2007)

Random Forest Models To Predict Aqueous Solubility. - David S. Palmer; Noel M. O'Boyle; Robert C. Glen; John B. O. Mitchell (J. Chem. Inf. Model., 2007)

MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms. - 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 (Nucleic Acids Res., 2007)

Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P. - Laura D. Hughes; David S. Palmer; Florian Nigsch; John B. O. Mitchell (J. Chem. Inf. Model., 2008)

Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics. - Florian Nigsch; Andreas Bender 002; Jeremy L. Jenkins; John B. O. Mitchell (J. Chem. Inf. Model., 2008)

How To Winnow Actives from Inactives: Introducing Molecular Orthogonal Sparse Bigrams (MOSBs) and Multiclass Winnow. - Florian Nigsch; John B. O. Mitchell (J. Chem. Inf. Model., 2008)

A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking. - Pedro J. Ballester; John B. O. Mitchell (Bioinform., 2010)

Quantitative Comparison of Catalytic Mechanisms and Overall Reactions in Convergently Evolved Enzymes: Implications for Classification of Enzyme Function. - Daniel E. Almonacid; Emmanuel R. Yera; John B. O. Mitchell; Patricia C. Babbitt (PLoS Comput. Biol., 2010)

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. - Pedro J. Ballester; John B. O. Mitchell (J. Chem. Inf. Model., 2011)

Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier. - Robert Lowe; Hamse Y. Mussa; John B. O. Mitchell; Robert C. Glen (J. Chem. Inf. Model., 2011)

Is EC class predictable from reaction mechanism? - Neetika Nath; John B. O. Mitchell (BMC Bioinform., 2012)

Predicting the mechanism of phospholipidosis. - Robert Lowe; Hamse Y. Mussa; Florian Nigsch; Robert C. Glen; John B. O. Mitchell (J. Cheminformatics, 2012)

Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets. - Richard Marchese Robinson; Robert C. Glen; John B. O. Mitchell (J. Cheminformatics, 2012)

4273pi: Bioinformatics education on low cost ARM hardware. - Daniel Barker; David E. K. Ferrier; Peter W. H. Holland; John B. O. Mitchell; Heleen Plaisier; Michael G. Ritchie; Steven D. Smart (BMC Bioinform., 2013)

PFClust: a novel parameter free clustering algorithm. - Lazaros Mavridis; Neetika Nath; John B. O. Mitchell (BMC Bioinform., 2013)

Predicting the protein targets for athletic performance-enhancing substances. - Lazaros Mavridis; John B. O. Mitchell (J. Cheminformatics, 2013)

Full "Laplacianised" posterior naive Bayesian algorithm. - Hamse Y. Mussa; John B. O. Mitchell; Robert C. Glen (J. Cheminformatics, 2013)

In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naïve Bayes and Parzen-Rosenblatt Window. - Alexios Koutsoukas; Robert Lowe; Yasaman KalantarMotamedi; Hamse Y. Mussa; Werner Klaffke; John B. O. Mitchell; Robert C. Glen; Andreas Bender 002 (J. Chem. Inf. Model., 2013)

From sequence to enzyme mechanism using multi-label machine learning. - Luna De Ferrari; John B. O. Mitchell (BMC Bioinform., 2014)

Erratum for "In Silico Target Predictions: Defining a Benchmarking Data Set and Comparison of Performance of the Multiclass Naı̈ve Bayes and Parzen-Rosenblatt Window". - Alexios Koutsoukas; Robert Lowe; Yasaman KalantarMotamedi; Hamse Y. Mussa; Werner Klaffke; John B. O. Mitchell; Robert C. Glen; Andreas Bender 002 (J. Chem. Inf. Model., 2014)

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. - James L. McDonagh; Neetika Nath; Luna De Ferrari; Tanja Van Mourik; John B. O. Mitchell (J. Chem. Inf. Model., 2014)

The Natural History of Biocatalytic Mechanisms. - Neetika Nath; John B. O. Mitchell; Gustavo Caetano-Anollés (PLoS Comput. Biol., 2014)

PFClust: an optimised implementation of a parameter-free clustering algorithm. - Khadija Musayeva; Tristan Henderson; John B. O. Mitchell; Lazaros Mavridis (Source Code Biol. Medicine, 2014)

Predicting targets of compounds against neurological diseases using cheminformatic methodology. - 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 (J. Comput. Aided Mol. Des., 2015)

A note on utilising binary features as ligand descriptors. - Hamse Y. Mussa; John B. O. Mitchell; Robert C. Glen (J. Cheminformatics, 2015)

Verifying the fully "Laplacianised" posterior Naïve Bayesian approach and more. - Hamse Y. Mussa; David Marcus; John B. O. Mitchell; Robert C. Glen (J. Cheminformatics, 2015)

The Parzen Window method: In terms of two vectors and one matrix. - Hamse Y. Mussa; John B. O. Mitchell; Avid M. Afzal (Pattern Recognit. Lett., 2015)

Are the Sublimation Thermodynamics of Organic Molecules Predictable? - James L. McDonagh; David S. Palmer; Tanja Van Mourik; John B. O. Mitchell (J. Chem. Inf. Model., 2016)

Can human experts predict solubility better than computers? - Samuel Boobier; Anne Osbourn; John B. O. Mitchell (J. Cheminformatics, 2017)

Practical application of a Bayesian network approach to poultry epigenetics and stress. - Emiliano A. Videla Rodriguez; Fábio Pértille; Carlos Guerrero-Bosagna; John B. O. Mitchell; Per Jensen; V. Anne Smith (BMC Bioinform., 2022)