James McDonagh
Affiliations: | 2010-2014 | Chemistry | University of St Andrews, Saint Andrews, Scotland, United Kingdom |
2015-2016 | Manchester Institute of Biotechnology | University of Manchester, Manchester, England, United Kingdom | |
2016- | Computational Chemistry Research | International Business Machines Corporation, Armonk, NY, United States |
Website:
https://researcher.watson.ibm.com/researcher/view.php?person=uk-James.McdonaghGoogle:
"James McDonagh"Mean distance: (not calculated yet)
Parents
Sign in to add mentorJohn Mitchell | grad student | 2010-2014 | University of St Andrews |
Tanja van Mourik | grad student | 2010-2014 | University of St Andrews |
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Publications
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Conn JGM, Carter JW, Conn JJA, et al. (2023) Blinded Predictions and Post Hoc Analysis of the Second Solubility Challenge Data: Exploring Training Data and Feature Set Selection for Machine and Deep Learning Models. Journal of Chemical Information and Modeling |
McDonagh J, Palmer DS, Van Mourik T, et al. (2016) Are The Sublimation Thermodynamics of organic molecules predictable? Journal of Chemical Information and Modeling |
McDonagh JL, Barker D, Alderson RG. (2016) Bringing computational science to the public. Springerplus. 5: 259 |
Skyner RE, McDonagh JL, Groom CR, et al. (2015) A review of methods for the calculation of solution free energies and the modelling of systems in solution. Physical Chemistry Chemical Physics : Pccp. 17: 6174-91 |
McDonagh JL, Nath N, De Ferrari L, et al. (2014) Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules. Journal of Chemical Information and Modeling. 54: 844-56 |
Palmer DS, McDonagh JL, Mitchell JB, et al. (2012) First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. Journal of Chemical Theory and Computation. 8: 3322-3337 |
Alderson RG, De Ferrari L, Mavridis L, et al. (2012) Enzyme informatics. Current Topics in Medicinal Chemistry. 12: 1911-23 |