List of works - John Blayney Owen Mitchell

A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking

scientific article published on March 17, 2010

Machine learning methods in chemoinformatics

scientific article published on September 1, 2014

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

scientific article published on 15 May 2009

In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window

scientific article

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

scientific article (publication date: 3 January 2007)

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

scientific article published on September 22, 2003

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

scientific article

Random forest models to predict aqueous solubility.

scientific article published in January 2007

Towards an understanding of the arginine-aspartate interaction.

scientific article published in July 1992

Ligand-target prediction using Winnow and naive Bayesian algorithms and the implications of overall performance statistics

scientific article published in December 2008

Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P.

scientific article

Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification

scientific article published on 29 August 2012

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

scientific article

Quantitative comparison of catalytic mechanisms and overall reactions in convergently evolved enzymes: implications for classification of enzyme function

scientific article

D-amino acid residues in peptides and proteins.

scientific article

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

scientific article published on 18 February 2008

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

scientific article published on 22 February 2008

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

article

Using reaction mechanism to measure enzyme similarity.

scientific article published on 2 March 2007

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

scientific article

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

scientific article published on 9 August 2012

MACiE: a database of enzyme reaction mechanisms

scientific article (publication date: December 2005)

The chemistry of protein catalysis.

scientific article

Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization

scientific article

Predicting phospholipidosis using machine learning

scientific article published on 10 September 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.

scientific article published on 31 May 2011

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

scientific article (publication date: 24 March 2014)

Can human experts predict solubility better than computers?

scientific article published on 13 December 2017

Is EC class predictable from reaction mechanism?

scientific article

Development and Comparison of hERG Blocker Classifiers: Assessment on Different Datasets Yields Markedly Different Results

scientific article published on 6 May 2011

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

scientific article published in November 2006

The Natural History of Biocatalytic Mechanisms

scientific article (publication date: May 2014)

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

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

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

scientific article published on 27 September 2004

Full “Laplacianised” posterior naive Bayesian algorithm

scientific article published on August 23, 2013

Communication and re-use of chemical information in bioscience

scientific article

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

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

scientific article published on May 2009

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

The geometry of interactions between catalytic residues and their substrates

scientific article

PFClust: a novel parameter free clustering algorithm

scientific article

Predicting targets of compounds against neurological diseases using cheminformatic methodology.

scientific article published on 26 November 2014

Amino/aromatic interactions

scientific article published in Nature

Informatics, machine learning and computational medicinal chemistry.

scientific article published on March 2011

Classifying molecules using a sparse probabilistic kernel binary classifier.

scientific article

Toxicological relationships between proteins obtained from protein target predictions of large toxicity databases

scientific article

4273π: bioinformatics education on low cost ARM hardware

scientific article

Electrostatic factors in DNA intercalation

scientific article published on 01 January 1999

Chemistry in bioinformatics

scientific article

List of works by John Blayney Owen Mitchell

A machine learning approach to predicting protein–ligand binding affinity with applications to molecular docking

Machine learning methods in chemoinformatics

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

In silico target predictions: defining a benchmarking data set and comparison of performance of the multiclass Naïve Bayes and Parzen-Rosenblatt window

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

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

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

Random forest models to predict aqueous solubility.

Towards an understanding of the arginine-aspartate interaction.

Ligand-target prediction using Winnow and naive Bayesian algorithms and the implications of overall performance statistics

Why are some properties more difficult to predict than others? A study of QSPR models of solubility, melting point, and Log P.

Hierarchical virtual screening for the discovery of new molecular scaffolds in antibacterial hit identification

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

Quantitative comparison of catalytic mechanisms and overall reactions in convergently evolved enzymes: implications for classification of enzyme function

D-amino acid residues in peptides and proteins.

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

Predicting intrinsic aqueous solubility by a thermodynamic cycle.

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

Using reaction mechanism to measure enzyme similarity.

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

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

MACiE: a database of enzyme reaction mechanisms

The chemistry of protein catalysis.

Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization

Predicting phospholipidosis using machine learning

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.

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules

Can human experts predict solubility better than computers?

Is EC class predictable from reaction mechanism?

Development and Comparison of hERG Blocker Classifiers: Assessment on Different Datasets Yields Markedly Different Results

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

The Natural History of Biocatalytic Mechanisms

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

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

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

Full “Laplacianised” posterior naive Bayesian algorithm

Communication and re-use of chemical information in bioscience

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

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

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.

The geometry of interactions between catalytic residues and their substrates

PFClust: a novel parameter free clustering algorithm

Predicting targets of compounds against neurological diseases using cheminformatic methodology.

Amino/aromatic interactions

Informatics, machine learning and computational medicinal chemistry.

Classifying molecules using a sparse probabilistic kernel binary classifier.

Toxicological relationships between proteins obtained from protein target predictions of large toxicity databases

4273π: bioinformatics education on low cost ARM hardware

Electrostatic factors in DNA intercalation

Chemistry in bioinformatics