James McDonagh's publications
Group | John Mitchell | Rosanna Alderson | James McDonagh | Neetika Nath | Alumni: Daniel Almonacid | Pedro Ballester | Luna de Ferrari | Gemma Holliday | Robert Lowe | Richard Marchese Robinson | Lazaros Mavridis | Florian Nigsch | Noel O'Boyle | David Palmer
Elemental discoveries
J.L. McDonagh
Science - books et al., 345, 6194, 262 (2014)
doi: 10.1126/science.1255968
Uniting Cheminformatics and Chemical Theory to Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
J.L. McDonagh, N. Nath, L. De Ferrari, T. van Mourik & J.B.O. Mitchell
J. Chem. Inf. Model., 54, 844-856 (2014)
doi: 10.1021/ci4005805
PMID: 24564264
Enzyme Informatics
R.G. Alderson, L. De Ferrari, L. Mavridis, J.L. McDonagh, J.B.O. Mitchell & N. Nath
Current Topics in Medicinal Chemistry, 12, 1911-1923 (2012)
doi: 10.2174/1568026611209061911
PMID 23116471
First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules
D.S. Palmer, J.L. McDonagh, J.B.O. Mitchell, T. van Mourik & M.V. Fedorov
J. Chem. Theory Comput., 8, 3322-3337 (2012)
doi: 10.1021/ct300345m
Spoken Research Presentations
- Can we predict solubility accurately and efficiently from theory? RSC Younger Members Symposium, University of Birmingham, UK, (June 2014) - Prize Best speaker in the Physical and Analytical session.
- Predicting the Solubility and Related Thermodynamic Quantities of Drug-Like Molecules. Theoretical Chemistry Group (TCG) meeting, University College London, UK, (April 2014)
- Predictions of the Solubility of Drug-like Molecules. Biomedical Sciences (BMS) graduate student presentation, University of St Andrews, UK (March 2014)
- Predictions of Intrinsic Aqueous Solubility of Crystalline Drug-like Molecules. ScotChem, University of St Andrews, UK (June 2013)
- Intrinsic Aqueous solubility: Predictions from sublimation and hydration free energies. Visiting researcher presentation. Max Planck institute for Mathematics in Science, Leipzig, Germany (September 2011)
Poster Presentations
- Predictions of Sublimation Free Energy, Hydration Free Energy and Solubility of Crystalline Drug-like Molecules. MSSC2013 - Ab initio Modelling in Solid State Chemistry, Imperial college London, September 16th- 20th 2013.
- Predictions of Sublimation Free Energy, Hydration Free Energy and Solubility of Crystalline Drug-like Molecules. 15th International Conference on Density Functional Theory and its Applications, University of Durham, September 9th - 13th 2013.
- Uniting Cheminformatics and Chemical Theory to Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.9th European Conference on Computational Chemistry, Sopron Hungary, September 1st - 5th 2013.
- Uniting Cheminformatics and Chemical Theory to Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.Theoretical chemistry group meeting, RSC meeting, University of Nottingham, June 24th-26th, 2013.
- Uniting Cheminformatics and Chemical Theory to Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.Scotchem, University of St Andrews, June 2013. - Presented by Neetika Nath - Poster Prize winner
- Computing Intrinsic Aqueous Solubility of Crystalline Drug-like Molecules. National Training School in Theoretical Chemistry, University of Oxford, 2nd 14th September, 2012.
- Computing Intrinsic Aqueous Solubility of Crystalline Drug-like Molecules. Scottish computational chemistry symposia, ScotChem University of Glasgow, 14th of June, 2012.
- Computing Intrinsic Aqueous Solubility of Crystalline Drug-like Molecules. Theoretical chemistry group graduate student meeting, RSC meeting, Kings College London 9th May, 2012.
- Computing Aqueous Solubility of Drug-like Molecules. Scottish computational chemistry symposium, ScotChem,University of Edinburgh 7th of June, 2011
- Computing Aqueous Solubility of Drug-like Molecules. Theoretical chemistry group meeting, RSC meeting, University of Nottingham, June 27th - 29th 2011
- Computing Aqueous Solubility of drug-like molecules. Control and Prediction of the Organic Solid State - Towards Understanding the Pharmaceutical Solid State London (UCL) Wednesday 30th March, 2011.
- Attended - Exploiting New Computer Architectures in Molecular Dynamics Simulations. MGMS meeting, London (SOAS) 23rd March, 2011.