Jonathan D. Hirst

Publication Activity (10 Years)

Years Active: 1994-2024
Publications (10 Years): 10

Top Topics

Chemical Reaction

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

J. Cheminformatics

Publications

Joseph Heeley, Samuel Boobier, Jonathan D. Hirst
Solvent flashcards: a visualisation tool for sustainable chemistry. J. Cheminformatics 16 (1) (2024)
Toby E. King, James R. Humphrey, Charles A. Laughton, Neil R. Thomas, Jonathan D. Hirst
Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations. J. Chem. Inf. Model. 64 (1) (2024)
Samuel Boobier, Joseph C. Davies, Ivan N. Derbenev, Christopher M. Handley, Jonathan D. Hirst
AI4Green: An Open-Source ELN for Green and Sustainable Chemistry. J. Chem. Inf. Model. 63 (10) (2023)
Samuel J. H. Gaughan, Jonathan D. Hirst, Anna K. Croft, Christof M. Jäger
Effect of Oriented Electric Fields on Biologically Relevant Iron-Sulfur Clusters: Tuning Redox Reactivity for Catalysis. J. Chem. Inf. Model. 62 (3) (2022)
Alexe L. Haywood, Joseph Redshaw, Magnus W. D. Hanson-Heine, Adam Taylor, Alex Brown, Andrew M. Mason, Thomas Gärtner, Jonathan D. Hirst
Kernel Methods for Predicting Yields of Chemical Reactions. J. Chem. Inf. Model. 62 (9) (2022)
Ellen E. Guest, Luis F. Cervantes, Stephen D. Pickett, Charles L. Brooks III, Jonathan D. Hirst
Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4. J. Chem. Inf. Model. 62 (6) (2022)
Ellen E. Guest, Steven A. Oatley, Simon J. F. Macdonald, Jonathan D. Hirst
Molecular Simulation of αvβ6 Integrin Inhibitors. J. Chem. Inf. Model. 60 (11) (2020)
Christian J. Suess, Jonathan D. Hirst, Nicholas A. Besley
Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin. J. Comput. Chem. 38 (17) (2017)
Jonathan D. Hirst, Wonpil Im, Joan-Emma Shea
Simulating Biomolecules: Festschrift to commemorate the 60th birthday of Charles L. Brooks III. J. Comput. Chem. 38 (15) (2017)
Fouad S. Husseini, David Robinson, Neil T. Hunt, Anthony W. Parker, Jonathan D. Hirst
Computing infrared spectra of proteins using the exciton model. J. Comput. Chem. 38 (16) (2017)
Abrar Hussain, Peter E. Shaw, Jonathan D. Hirst
Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain. J. Cheminformatics 3 (2011)
David Robinson, Nicholas A. Besley, Paul O'shea, Jonathan D. Hirst
Water order profiles on phospholipid/cholesterol membrane bilayer surfaces. J. Comput. Chem. 32 (12) (2011)
Robert Elliott Smith, Max Kun Jiang, Jaume Bacardit, Michael Stout, Natalio Krasnogor, Jonathan D. Hirst
A learning classifier system with mutual-information-based fitness. Evol. Intell. 3 (1) (2010)
Petros Kountouris, Jonathan D. Hirst
-turns and their types using predicted backbone dihedral angles and secondary structures. BMC Bioinform. 11 (2010)
Pooja Jain, Jonathan D. Hirst
Automatic structure classification of small proteins using random forest. BMC Bioinform. 11 (2010)
Abrar Hussain, James L. Melville, Jonathan D. Hirst
Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin. J. Comput. Aided Mol. Des. 24 (1) (2010)
Pooja Jain, Jonathan M. Garibaldi, Jonathan D. Hirst
Supervised machine learning algorithms for protein structure classification. Comput. Biol. Chem. 33 (3) (2009)
Michael Stout, Jaume Bacardit, Jonathan D. Hirst, Robert Elliott Smith, Natalio Krasnogor
Prediction of topological contacts in proteins using learning classifier systems. Soft Comput. 13 (3) (2009)
Benjamin M. Bulheller, Jonathan D. Hirst
DichroCalc - circular and linear dichroism online. Bioinform. 25 (4) (2009)
Petros Kountouris, Jonathan D. Hirst
Prediction of backbone dihedral angles and protein secondary structure using support vector machines. BMC Bioinform. 10 (2009)
Benson M. Spowage, Craig L. Bruce, Jonathan D. Hirst
Interpretable correlation descriptors for quantitative structure-activity relationships. J. Cheminformatics 1 (2009)
Jaume Bacardit, Michael Stout, Jonathan D. Hirst, Alfonso Valencia, Robert Elliott Smith, Natalio Krasnogor
Automated Alphabet Reduction for Protein Datasets. BMC Bioinform. 10 (2009)
Stephen E. Hamby, Jonathan D. Hirst
Prediction of glycosylation sites using random forests. BMC Bioinform. 9 (2008)
Michael Stout, Jaume Bacardit, Jonathan D. Hirst, Natalio Krasnogor
Prediction of recursive convex hull class assignments for protein residues. Bioinform. 24 (7) (2008)
James L. Melville, Jenna F. Riley, Jonathan D. Hirst
Similarity by Compression. J. Chem. Inf. Model. 47 (1) (2007)
Jaume Bacardit, Michael Stout, Jonathan D. Hirst, Kumara Sastry, Xavier Llorà, Natalio Krasnogor
Automated alphabet reduction method with evolutionary algorithms for protein structure prediction. GECCO (2007)
Daniel Barthel, Jonathan D. Hirst, Jacek Blazewicz, Edmund K. Burke, Natalio Krasnogor
ProCKSI: a decision support system for Protein (Structure) Comparison, Knowledge, Similarity and Information. BMC Bioinform. 8 (2007)
James L. Melville, Jonathan D. Hirst
TMACC: Interpretable Correlation Descriptors for Quantitative Structure-Activity Relationships. J. Chem. Inf. Model. 47 (2) (2007)
Craig L. Bruce, James L. Melville, Stephen D. Pickett, Jonathan D. Hirst
Contemporary QSAR Classifiers Compared. J. Chem. Inf. Model. 47 (1) (2007)
Michael Stout, Jaume Bacardit, Jonathan D. Hirst, Natalio Krasnogor, Jacek Blazewicz
From HP Lattice Models to Real Proteins: Coordination Number Prediction Using Learning Classifier Systems. EvoWorkshops (2006)
Jaume Bacardit, Michael Stout, Natalio Krasnogor, Jonathan D. Hirst, Jacek Blazewicz
Coordination number prediction using learning classifier systems: performance and interpretability. GECCO (2006)
David A. Pelta, Natalio Krasnogor, Carlos Bousoño-Calzón, José L. Verdegay, Jonathan D. Hirst, Edmund K. Burke
A fuzzy sets based generalization of contact maps for the overlap of protein structures. Fuzzy Sets Syst. 152 (1) (2005)
T. John McNeany, Jonathan D. Hirst
Inhibition of the Tyrosine Kinase, Syk, Analyzed by Stepwise Nonparametric Regression. J. Chem. Inf. Model. 45 (3) (2005)
Mark T. Oakley, Jonathan M. Garibaldi, Jonathan D. Hirst
Lattice models of peptide aggregation: Evaluation of conformational search algorithms. J. Comput. Chem. 26 (15) (2005)
James L. Melville, Kevin R. J. Lovelock, Claire Wilson, Bryan Allbutt, Edmund K. Burke, Barry Lygo, Jonathan D. Hirst
Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure-Selectivity Relationships. J. Chem. Inf. Model. 45 (4) (2005)
James L. Melville, Jonathan D. Hirst
On the Stability of CoMFA Models. J. Chem. Inf. Model. 44 (4) (2004)
Matthew J. Wood, Jonathan D. Hirst
Recent Applications of Neural Networks in Bioinformatics. WIRN (2004)
Matthew J. Wood, Jonathan D. Hirst
Predicting protein secondary structure by cascade-correlation neural networks. Bioinform. 20 (3) (2004)
Robert D. Carr, William E. Hart, Natalio Krasnogor, Jonathan D. Hirst, Edmund K. Burke, James Smith
Alignment Of Protein Structures With A Memetic Evolutionary Algorithm. GECCO (2002)
Natalio Krasnogor, B. P. Blackburne, Edmund K. Burke, Jonathan D. Hirst
Multimeme Algorithms for Protein Structure Prediction. PPSN (2002)
Pere Constans, Jonathan D. Hirst
Nonparametric Regression Applied to Quantitative Structure-Activity Relationships. J. Chem. Inf. Comput. Sci. 40 (2) (2000)
Michal Vieth, Jonathan D. Hirst, Brian N. Dominy, Heidi Daigler, Charles L. Brooks III
Assessing search strategies for flexible docking. J. Comput. Chem. 19 (14) (1998)
Michal Vieth, Jonathan D. Hirst, Andrzej Kolinski, Charles L. Brooks III
Assessing energy functions for flexible docking. J. Comput. Chem. 19 (14) (1998)
Jonathan D. Hirst, Ross D. King, Michael J. E. Sternberg
Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyrimidines. J. Comput. Aided Mol. Des. 8 (4) (1994)
Jonathan D. Hirst, Ross D. King, Michael J. E. Sternberg
Quantitative structure-activity relationships by neural networks and inductive logic programming. II. The inhibition of dihydrofolate reductase by triazines. J. Comput. Aided Mol. Des. 8 (4) (1994)