McDonagh JL - Search Results

1

Are the Sublimation Thermodynamics of Organic Molecules Predictable?

McDonagh JL, Palmer DS, Mourik TV, Mitchell JB. McDonagh JL, et al. J Chem Inf Model. 2016 Nov 28;56(11):2162-2179. doi: 10.1021/acs.jcim.6b00033. Epub 2016 Nov 2. J Chem Inf Model. 2016. PMID: 27749062 Free article.

2

Enzyme informatics.

Alderson RG, De Ferrari L, Mavridis L, McDonagh JL, Mitchell JB, Nath N. Alderson RG, et al. Among authors: mcdonagh jl. Curr Top Med Chem. 2012;12(17):1911-23. doi: 10.2174/156802612804547353. Curr Top Med Chem. 2012. PMID: 23116471 Free PMC article. Review.

3

Uniting cheminformatics and chemical theory to predict the intrinsic aqueous solubility of crystalline druglike molecules.

McDonagh JL, Nath N, De Ferrari L, van Mourik T, Mitchell JB. McDonagh JL, et al. J Chem Inf Model. 2014 Mar 24;54(3):844-56. doi: 10.1021/ci4005805. Epub 2014 Mar 11. J Chem Inf Model. 2014. PMID: 24564264 Free PMC article.

4

A review of methods for the calculation of solution free energies and the modelling of systems in solution.

Skyner RE, McDonagh JL, Groom CR, van Mourik T, Mitchell JB. Skyner RE, et al. Among authors: mcdonagh jl. Phys Chem Chem Phys. 2015 Mar 7;17(9):6174-91. doi: 10.1039/c5cp00288e. Phys Chem Chem Phys. 2015. PMID: 25660403 Review.

5

First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.

Palmer DS, McDonagh JL, Mitchell JB, van Mourik T, Fedorov MV. Palmer DS, et al. Among authors: mcdonagh jl. J Chem Theory Comput. 2012 Sep 11;8(9):3322-37. doi: 10.1021/ct300345m. Epub 2012 Aug 9. J Chem Theory Comput. 2012. PMID: 26605739

6

Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation.

McDonagh JL, van Mourik T, Mitchell JB. McDonagh JL, et al. Mol Inform. 2015 Nov;34(11-12):715-24. doi: 10.1002/minf.201500052. Epub 2015 Jul 20. Mol Inform. 2015. PMID: 27491032

7

Erratum: Predicting Melting Points of Organic Molecules: Applications to Aqueous Solubility Prediction Using the General Solubility Equation.

McDonagh JL, van Mourik T, Mitchell JB. McDonagh JL, et al. Mol Inform. 2016 Oct;35(10):538. doi: 10.1002/minf.201681041. Mol Inform. 2016. PMID: 27712042 No abstract available.

8

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.

Conn JGM, Carter JW, Conn JJA, Subramanian V, Baxter A, Engkvist O, Llinas A, Ratkova EL, Pickett SD, McDonagh JL, Palmer DS. Conn JGM, et al. Among authors: mcdonagh jl. J Chem Inf Model. 2023 Feb 27;63(4):1099-1113. doi: 10.1021/acs.jcim.2c01189. Epub 2023 Feb 9. J Chem Inf Model. 2023. PMID: 36758178 Free PMC article.

9

Utilizing Machine Learning for Efficient Parameterization of Coarse Grained Molecular Force Fields.

McDonagh JL, Shkurti A, Bray DJ, Anderson RL, Pyzer-Knapp EO. McDonagh JL, et al. J Chem Inf Model. 2019 Oct 28;59(10):4278-4288. doi: 10.1021/acs.jcim.9b00646. Epub 2019 Sep 27. J Chem Inf Model. 2019. PMID: 31549507

10

Bringing computational science to the public.

McDonagh JL, Barker D, Alderson RG. McDonagh JL, et al. Springerplus. 2016 Mar 2;5:259. doi: 10.1186/s40064-016-1856-7. eCollection 2016. Springerplus. 2016. PMID: 27006868 Free PMC article.

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