List of works - John Blayney Owen Mitchell

4273π: bioinformatics education on low cost ARM hardware

scientific article

A Bayesian network structure learning approach to identify genes associated with stress in spleens of chickens

scientific article published on 06 May 2022

A Random Forest Model for Predicting Allosteric and Functional Sites on Proteins.

scientific article published on 21 January 2016

A novel hybrid ultrafast shape descriptor method for use in virtual screening.

scientific article published on 18 February 2008

A review of methods for the calculation of solution free energies and the modelling of systems in solution

scientific article

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

scientific article published on 17 October 2016

Artificial intelligence in pharmaceutical research and development

article

Can human experts predict solubility better than computers?

scientific article published on 13 December 2017

Can we predict lattice energy from molecular structure?

scientific article published on 25 September 2003

Characterizing the complexity of enzymes on the basis of their mechanisms and structures with a bio-computational analysis.

scientific article published on 13 June 2011

Chemoinformatics-based classification of prohibited substances employed for doping in sport.

scientific article published in November 2006

Classifying molecules using a sparse probabilistic kernel binary classifier.

scientific article

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.

scientific article published on 31 May 2011

Computational toxicology: an overview of the sources of data and of modelling methods

article

Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

article

D-amino acid residues in peptides and proteins.

scientific article

Drug Design for CNS Diseases: Polypharmacological Profiling of Compounds Using Cheminformatic, 3D-QSAR and Virtual Screening Methodologies

scientific article

Electrostatic factors in DNA intercalation

scientific article published on 01 January 1999

Enzyme function and its evolution

scientific article

Enzyme informatics.

scientific article published on January 2012

Enzyme mechanism prediction: a template matching problem on InterPro signature subspaces

scientific article published on 3 December 2015

Erratum: Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation

scientific article published in October 2016

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

scientific article published on 9 August 2012

From sequence to enzyme mechanism using multi-label machine learning.

scientific article

Full “Laplacianised” posterior naive Bayesian algorithm ⬇️

scientific article published on August 23, 2013

Greedy and Linear Ensembles of Machine Learning Methods Outperform Single Approaches for QSPR Regression Problems

scientific article published on 25 March 2015

How to winnow actives from inactives: introducing molecular orthogonal sparse bigrams (MOSBs) and multiclass Winnow.

scientific article published on 26 January 2008

Informatics, machine learning and computational medicinal chemistry.

scientific article published on March 2011

Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules?

scientific article

MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms

scientific article (publication date: 3 January 2007)

One origin for metallo-β-lactamase activity, or two? An investigation assessing a diverse set of reconstructed ancestral sequences based on a sample of phylogenetic trees.

scientific article

PFClust: a novel parameter free clustering algorithm

scientific article

PFClust: an optimised implementation of a parameter-free clustering algorithm.

scientific article published on 4 February 2014

Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation.

scientific article published on 20 July 2015

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

scientific article published on 22 February 2008

Predicting protein-ligand binding affinities: a low scoring game?

scientific article published on 27 September 2004

Predicting targets of compounds against neurological diseases using cheminformatic methodology.

scientific article published on 26 November 2014

Predicting the protein targets for athletic performance-enhancing substances.

scientific article published on 25 June 2013

Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein–ligand complexes ⬇️

scientific article published on September 22, 2003

Random forest models to predict aqueous solubility.

scientific article published in January 2007

Rational drug design of antineoplastic agents using 3D-QSAR, cheminformatic, and virtual screening approaches

scientific article

Scoring functions and enrichment: a case study on Hsp90.

scientific article

Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction.

scientific article published on 29 October 2008

Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds.

scientific article published on 27 March 2007

The Parzen Window method: In terms of two vectors and one matrix

scientific article published on October 2015

The Relationship between the Sequence Identities of Alpha Helical Proteins in the PDB and the Molecular Similarities of Their Ligands ⬇️

scientific article published on 01 November 2001

The chemistry of protein catalysis.

scientific article

Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II Dehydroquinase.

scientific article published on May 2009

Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics

scientific article published on 14 May 2021

Towards an understanding of the arginine-aspartate interaction.

scientific article published in July 1992

Understanding the functional roles of amino acid residues in enzyme catalysis.

scientific article published on 15 May 2009

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules

scientific article (publication date: 24 March 2014)

Using reaction mechanism to measure enzyme similarity.

scientific article published on 2 March 2007

Why do Sequence Signatures Predict Enzyme Mechanism? Homology versus Chemistry.

scientific article published on 29 December 2015

Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets.

scientific article

List of works by John Blayney Owen Mitchell

4273π: bioinformatics education on low cost ARM hardware

A Bayesian network structure learning approach to identify genes associated with stress in spleens of chickens

A Random Forest Model for Predicting Allosteric and Functional Sites on Proteins.

A novel hybrid ultrafast shape descriptor method for use in virtual screening.

A review of methods for the calculation of solution free energies and the modelling of systems in solution

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

Artificial intelligence in pharmaceutical research and development

Can human experts predict solubility better than computers?

Can we predict lattice energy from molecular structure?

Characterizing the complexity of enzymes on the basis of their mechanisms and structures with a bio-computational analysis.

Chemoinformatics-based classification of prohibited substances employed for doping in sport.

Classifying molecules using a sparse probabilistic kernel binary classifier.

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.

Computational toxicology: an overview of the sources of data and of modelling methods

Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion

D-amino acid residues in peptides and proteins.

Drug Design for CNS Diseases: Polypharmacological Profiling of Compounds Using Cheminformatic, 3D-QSAR and Virtual Screening Methodologies

Electrostatic factors in DNA intercalation

Enzyme function and its evolution

Enzyme informatics.

Enzyme mechanism prediction: a template matching problem on InterPro signature subspaces

Erratum: Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

From sequence to enzyme mechanism using multi-label machine learning.

Full “Laplacianised” posterior naive Bayesian algorithm ⬇️

Greedy and Linear Ensembles of Machine Learning Methods Outperform Single Approaches for QSPR Regression Problems

How to winnow actives from inactives: introducing molecular orthogonal sparse bigrams (MOSBs) and multiclass Winnow.

Informatics, machine learning and computational medicinal chemistry.

Is experimental data quality the limiting factor in predicting the aqueous solubility of druglike molecules?

MACiE (Mechanism, Annotation and Classification in Enzymes): novel tools for searching catalytic mechanisms

One origin for metallo-β-lactamase activity, or two? An investigation assessing a diverse set of reconstructed ancestral sequences based on a sample of phylogenetic trees.

PFClust: a novel parameter free clustering algorithm

PFClust: an optimised implementation of a parameter-free clustering algorithm.

Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation.

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

Predicting protein-ligand binding affinities: a low scoring game?

Predicting targets of compounds against neurological diseases using cheminformatic methodology.

Predicting the protein targets for athletic performance-enhancing substances.

Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein–ligand complexes ⬇️

Random forest models to predict aqueous solubility.

Rational drug design of antineoplastic agents using 3D-QSAR, cheminformatic, and virtual screening approaches

Scoring functions and enrichment: a case study on Hsp90.

Simultaneous feature selection and parameter optimisation using an artificial ant colony: case study of melting point prediction.

Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds.

The Parzen Window method: In terms of two vectors and one matrix

The Relationship between the Sequence Identities of Alpha Helical Proteins in the PDB and the Molecular Similarities of Their Ligands ⬇️

The chemistry of protein catalysis.

Theoretical Study of the Reaction Mechanism of Streptomyces coelicolor Type II Dehydroquinase.

Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics

Towards an understanding of the arginine-aspartate interaction.

Understanding the functional roles of amino acid residues in enzyme catalysis.

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules

Using reaction mechanism to measure enzyme similarity.

Why do Sequence Signatures Predict Enzyme Mechanism? Homology versus Chemistry.

Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets.