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James McDonagh - Publications

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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7 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Conn JGM, Carter JW, Conn JJA, Subramanian V, Baxter A, Engkvist O, Llinas A, Ratkova EL, Pickett SD, McDonagh JL, Palmer DS. 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. PMID 36758178 DOI: 10.1021/acs.jcim.2c01189  0.497
2016 McDonagh J, Palmer DS, Van Mourik T, Mitchell JB. Are The Sublimation Thermodynamics of organic molecules predictable? Journal of Chemical Information and Modeling. PMID 27749062 DOI: 10.1021/acs.jcim.6b00033  0.614
2016 McDonagh JL, Barker D, Alderson RG. Bringing computational science to the public. Springerplus. 5: 259. PMID 27006868 DOI: 10.1186/S40064-016-1856-7  0.613
2015 Skyner RE, McDonagh JL, Groom CR, van Mourik T, Mitchell JB. 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. PMID 25660403 DOI: 10.1039/c5cp00288e  0.702
2014 McDonagh JL, Nath N, De Ferrari L, van Mourik T, Mitchell JB. Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules. Journal of Chemical Information and Modeling. 54: 844-56. PMID 24564264 DOI: 10.1021/Ci4005805  0.685
2012 Palmer DS, McDonagh JL, Mitchell JB, van Mourik T, Fedorov MV. First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. Journal of Chemical Theory and Computation. 8: 3322-3337. PMID 26605739 DOI: 10.1021/ct300345m  0.698
2012 Alderson RG, De Ferrari L, Mavridis L, McDonagh JL, Mitchell JB, Nath N. Enzyme informatics. Current Topics in Medicinal Chemistry. 12: 1911-23. PMID 23116471 DOI: 10.2174/156802612804547353  0.49
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