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Research at St Andrews

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

Research output: Contribution to journalArticlepeer-review

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  1. Are the sublimation thermodynamics of organic molecules predictable?

    McDonagh, J. L., Palmer, D. S., van Mourik, T. & Mitchell, J. B. O., 28 Nov 2016, In: Journal of Chemical Information and Modeling. 56, 11, p. 2162-2179

    Research output: Contribution to journalArticlepeer-review

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

    Skyner, R. E., McDonagh, J. L., Groom, C. R., van Mourik, T. & Mitchell, J. B. O., 17 Mar 2015, In: Physical Chemistry Chemical Physics. 17, 9, p. 6174-6191

    Research output: Contribution to journalArticlepeer-review

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

    Palmer, D. S., McDonagh, J. L., Mitchell, J. B. O., van Mourik, T. & Fedorov, M. V., Sep 2012, In: Journal of Chemical Theory and Computation. 8, 9, p. 3322-3337 16 p.

    Research output: Contribution to journalArticlepeer-review

Related by journal

  1. Are the sublimation thermodynamics of organic molecules predictable?

    McDonagh, J. L., Palmer, D. S., van Mourik, T. & Mitchell, J. B. O., 28 Nov 2016, In: Journal of Chemical Information and Modeling. 56, 11, p. 2162-2179

    Research output: Contribution to journalArticlepeer-review

  2. Computational comparison of imidazoline association with the 12 binding site in human monoamine oxidases

    Basile, L., Pappalardo, M., Guccione, S., Milardi, D. & Ramsay, R. R., Apr 2014, In: Journal of Chemical Information and Modeling. 54, 4, p. 1200-1207 8 p.

    Research output: Contribution to journalArticlepeer-review

  3. Erratum: "in silico target predictions: Defining a benchmarking data set and comparison of performance of the multiclass naïve bayes and parzen-rosenblatt window"

    Koutsoukas, A., Lowe, R., Kalantarmotamedi, Y., Mussa, H. Y., Klaffke, W., Mitchell, J. B. O., Glen, R. C. & Bender, A., 28 Jul 2014, In: Journal of Chemical Information and Modeling. 54, 7, p. 2180-2182 3 p.

    Research output: Contribution to journalComment/debatepeer-review

  4. Erratum: Computational comparison of imidazoline association with the i2 binding site in human monoamine oxidases (Journal of Chemical Information and Modeling (2014) 54:4 (1200-1207))

    Basile, L., Pappalardo, M., Guccione, S., Milardi, D. & Ramsay, R. R., 28 Jul 2014, In: Journal of Chemical Information and Modeling. 54, 7, 1 p.

    Research output: Contribution to journalComment/debatepeer-review

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