McDonagh JL - Search Results

1

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.

2

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

3

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.

4

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

5

Application of machine-learning algorithms to predict the transport properties of Mie fluids.

Šlepavičius J, Patti A, McDonagh JL, Avendaño C. Šlepavičius J, et al. Among authors: mcdonagh jl. J Chem Phys. 2023 Jul 14;159(2):024127. doi: 10.1063/5.0151123. J Chem Phys. 2023. PMID: 37435943

6

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.

7

Machine Learning of Dynamic Electron Correlation Energies from Topological Atoms.

McDonagh JL, Silva AF, Vincent MA, Popelier PLA. McDonagh JL, et al. J Chem Theory Comput. 2018 Jan 9;14(1):216-224. doi: 10.1021/acs.jctc.7b01157. Epub 2017 Dec 6. J Chem Theory Comput. 2018. PMID: 29211469

8

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

9

Challenge to Reconcile Experimental Micellar Properties of the CnEm Nonionic Surfactant Family.

Swope WC, Johnston MA, Duff AI, McDonagh JL, Anderson RL, Alva G, Tek AT, Maschino AP. Swope WC, et al. Among authors: mcdonagh jl. J Phys Chem B. 2019 Feb 21;123(7):1696-1707. doi: 10.1021/acs.jpcb.8b11568. Epub 2019 Feb 7. J Phys Chem B. 2019. PMID: 30657322

10

Developing semi-empirical water model for efficiently simulating temperature-dependent chemisorption of CO₂ in amine solvents.

Luan B, McDonagh JL. Luan B, et al. Among authors: mcdonagh jl. Phys Chem Chem Phys. 2024 Jan 24;26(4):3540-3547. doi: 10.1039/d3cp05874c. Phys Chem Chem Phys. 2024. PMID: 38214052

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