Jonathan D. Hirst

50 papers A 4B 2Journal 41Unranked 2
YearRankTypeTitle / Venue / Authors
2025 B conf
Chemically-aware Attention-based Multi-modal Fusion Framework for Molecular Representation Learning.
COMPSAC
Yu Liu, Jonathan D. Hirst, Jianfeng Ren, Bencan Tang, Dave Towey
2025 J jnl
Enhancing Monte Carlo Tree Search for Retrosynthesis.
J. Chem. Inf. Model.
Ton M. Blackshaw, Joseph C. Davies, Kristian T. Spoerer, Jonathan D. Hirst
2024 J jnl
Optimizing Excipient Properties to Prevent Aggregation in Biopharmaceutical Formulations.
J. Chem. Inf. Model.
Toby E. King, James R. Humphrey, Charles A. Laughton, Neil R. Thomas, Jonathan D. Hirst
2024 J jnl
Quantum Chemical Characterization of Rotamerism in Thio-Michael Additions for Targeted Covalent Inhibitors.
J. Chem. Inf. Model.
Shayantan Chaudhuri, David M. Rogers, Christopher J. Hayes, Katherine Inzani, Jonathan D. Hirst
2024 J jnl
Solvent flashcards: a visualisation tool for sustainable chemistry.
J. Cheminformatics
Joseph Heeley, Samuel Boobier, Jonathan D. Hirst
2024 B conf
Three-Branch Molecular Representation Learning Framework for Predicting Molecular Properties in Drug Discovery.
COMPSAC
Yu Liu, Lihui Duo, Jonathan D. Hirst, Jianfeng Ren, Bencan Tang, Dave Towey
2023 J jnl
AI4Green: An Open-Source ELN for Green and Sustainable Chemistry.
J. Chem. Inf. Model.
Samuel Boobier, Joseph C. Davies, Ivan N. Derbenev, Christopher M. Handley, Jonathan D. Hirst
2022 J jnl
Alchemical Free Energy Methods Applied to Complexes of the First Bromodomain of BRD4.
J. Chem. Inf. Model.
Ellen E. Guest, Luis F. Cervantes, Stephen D. Pickett, Charles L. Brooks III, Jonathan D. Hirst
2022 J jnl
Effect of Oriented Electric Fields on Biologically Relevant Iron-Sulfur Clusters: Tuning Redox Reactivity for Catalysis.
J. Chem. Inf. Model.
Samuel J. H. Gaughan, Jonathan D. Hirst, Anna K. Croft, Christof M. Jäger
2022 J jnl
Kernel Methods for Predicting Yields of Chemical Reactions.
J. Chem. Inf. Model.
Alexe L. Haywood, Joseph Redshaw, Magnus W. D. Hanson-Heine, Adam Taylor, Alex Brown, Andrew M. Mason, Thomas Gärtner, Jonathan D. Hirst
2020 J jnl
Molecular Simulation of αvβ6 Integrin Inhibitors.
J. Chem. Inf. Model.
Ellen E. Guest, Steven A. Oatley, Simon J. F. Macdonald, Jonathan D. Hirst
2017 J jnl
Computing infrared spectra of proteins using the exciton model.
J. Comput. Chem.
Fouad S. Husseini, David Robinson, Neil T. Hunt, Anthony W. Parker, Jonathan D. Hirst
2017 J jnl
Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin.
J. Comput. Chem.
Christian J. Suess, Jonathan D. Hirst, Nicholas A. Besley
2017 J jnl
Simulating Biomolecules: Festschrift to commemorate the 60th birthday of Charles L. Brooks III.
J. Comput. Chem.
Jonathan D. Hirst, Wonpil Im, Joan-Emma Shea
2011 J jnl
Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain.
J. Cheminformatics
Abrar Hussain, Peter E. Shaw, Jonathan D. Hirst
2011 J jnl
Water order profiles on phospholipid/cholesterol membrane bilayer surfaces.
J. Comput. Chem.
David Robinson, Nicholas A. Besley, Paul O'shea, Jonathan D. Hirst
2010 J jnl
A learning classifier system with mutual-information-based fitness.
Evol. Intell.
Robert Elliott Smith, Max Kun Jiang, Jaume Bacardit, Michael Stout, Natalio Krasnogor, Jonathan D. Hirst
2010 J jnl
Automatic structure classification of small proteins using random forest.
BMC Bioinform.
Pooja Jain, Jonathan D. Hirst
2010 J jnl
Molecular docking and QSAR of aplyronine A and analogues: potent inhibitors of actin.
J. Comput. Aided Mol. Des.
Abrar Hussain, James L. Melville, Jonathan D. Hirst
2010 J jnl
Predicting
BMC Bioinform.
Petros Kountouris, Jonathan D. Hirst
2009 J jnl
Automated Alphabet Reduction for Protein Datasets.
BMC Bioinform.
Jaume Bacardit, Michael Stout, Jonathan D. Hirst, Alfonso Valencia, Robert Elliott Smith, Natalio Krasnogor
2009 J jnl
DichroCalc - circular and linear dichroism online.
Bioinform.
Benjamin M. Bulheller, Jonathan D. Hirst
2009 J jnl
Interpretable correlation descriptors for quantitative structure-activity relationships.
J. Cheminformatics
Benson M. Spowage, Craig L. Bruce, Jonathan D. Hirst
2009 J jnl
Prediction of backbone dihedral angles and protein secondary structure using support vector machines.
BMC Bioinform.
Petros Kountouris, Jonathan D. Hirst
2009 J jnl
Prediction of topological contacts in proteins using learning classifier systems.
Soft Comput.
Michael Stout, Jaume Bacardit, Jonathan D. Hirst, Robert Elliott Smith, Natalio Krasnogor
2009 J jnl
Supervised machine learning algorithms for protein structure classification.
Comput. Biol. Chem.
Pooja Jain, Jonathan M. Garibaldi, Jonathan D. Hirst
2008 — ch.
Data Mining in Proteomics with Learning Classifier Systems.
Learning Classifier Systems in Data Mining
Jaume Bacardit, Michael Stout, Jonathan D. Hirst, Natalio Krasnogor
2008 J jnl
Prediction of glycosylation sites using random forests.
BMC Bioinform.
Stephen E. Hamby, Jonathan D. Hirst
2008 J jnl
Prediction of recursive convex hull class assignments for protein residues.
Bioinform.
Michael Stout, Jaume Bacardit, Jonathan D. Hirst, Natalio Krasnogor
2007 A conf
Automated alphabet reduction method with evolutionary algorithms for protein structure prediction.
GECCO
Jaume Bacardit, Michael Stout, Jonathan D. Hirst, Kumara Sastry, Xavier Llorà, Natalio Krasnogor
2007 J jnl
Contemporary QSAR Classifiers Compared.
J. Chem. Inf. Model.
Craig L. Bruce, James L. Melville, Stephen D. Pickett, Jonathan D. Hirst
2007 J jnl
ProCKSI: a decision support system for Protein (Structure) Comparison, Knowledge, Similarity and Information.
BMC Bioinform.
Daniel Barthel, Jonathan D. Hirst, Jacek Blazewicz, Edmund K. Burke, Natalio Krasnogor
2007 J jnl
Similarity by Compression.
J. Chem. Inf. Model.
James L. Melville, Jenna F. Riley, Jonathan D. Hirst
2007 J jnl
TMACC: Interpretable Correlation Descriptors for Quantitative Structure-Activity Relationships.
J. Chem. Inf. Model.
James L. Melville, Jonathan D. Hirst
2006 A conf
Coordination number prediction using learning classifier systems: performance and interpretability.
GECCO
Jaume Bacardit, Michael Stout, Natalio Krasnogor, Jonathan D. Hirst, Jacek Blazewicz
2006 — conf
From HP Lattice Models to Real Proteins: Coordination Number Prediction Using Learning Classifier Systems.
EvoWorkshops
Michael Stout, Jaume Bacardit, Jonathan D. Hirst, Natalio Krasnogor, Jacek Blazewicz
2005 J jnl
A fuzzy sets based generalization of contact maps for the overlap of protein structures.
Fuzzy Sets Syst.
David A. Pelta, Natalio Krasnogor, Carlos Bousoño-Calzón, José L. Verdegay, Jonathan D. Hirst, Edmund K. Burke
2005 J jnl
Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure-Selectivity Relationships.
J. Chem. Inf. Model.
James L. Melville, Kevin R. J. Lovelock, Claire Wilson, Bryan Allbutt, Edmund K. Burke, Barry Lygo, Jonathan D. Hirst
2005 J jnl
Inhibition of the Tyrosine Kinase, Syk, Analyzed by Stepwise Nonparametric Regression.
J. Chem. Inf. Model.
T. John McNeany, Jonathan D. Hirst
2005 J jnl
Lattice models of peptide aggregation: Evaluation of conformational search algorithms.
J. Comput. Chem.
Mark T. Oakley, Jonathan M. Garibaldi, Jonathan D. Hirst
2004 J jnl
On the Stability of CoMFA Models.
J. Chem. Inf. Model.
James L. Melville, Jonathan D. Hirst
2004 J jnl
Predicting protein secondary structure by cascade-correlation neural networks.
Bioinform.
Matthew J. Wood, Jonathan D. Hirst
2004 — conf
Recent Applications of Neural Networks in Bioinformatics.
WIRN
Matthew J. Wood, Jonathan D. Hirst
2002 A conf
Alignment Of Protein Structures With A Memetic Evolutionary Algorithm.
GECCO
Robert D. Carr, William E. Hart, Natalio Krasnogor, Jonathan D. Hirst, Edmund K. Burke, James Smith
2002 A conf
Multimeme Algorithms for Protein Structure Prediction.
PPSN
Natalio Krasnogor, B. P. Blackburne, Edmund K. Burke, Jonathan D. Hirst
2000 J jnl
Nonparametric Regression Applied to Quantitative Structure-Activity Relationships.
J. Chem. Inf. Comput. Sci.
Pere Constans, Jonathan D. Hirst
1998 J jnl
Assessing energy functions for flexible docking.
J. Comput. Chem.
Michal Vieth, Jonathan D. Hirst, Andrzej Kolinski, Charles L. Brooks III
1998 J jnl
Assessing search strategies for flexible docking.
J. Comput. Chem.
Michal Vieth, Jonathan D. Hirst, Brian N. Dominy, Heidi Daigler, Charles L. Brooks III
1994 J jnl
Quantitative structure-activity relationships by neural networks and inductive logic programming. I. The inhibition of dihydrofolate reductase by pyrimidines.
J. Comput. Aided Mol. Des.
Jonathan D. Hirst, Ross D. King, Michael J. E. Sternberg
1994 J jnl
Quantitative structure-activity relationships by neural networks and inductive logic programming. II. The inhibition of dihydrofolate reductase by triazines.
J. Comput. Aided Mol. Des.
Jonathan D. Hirst, Ross D. King, Michael J. E. Sternberg