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.Mcdonagh
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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
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