Toward a universal model to calculate the solvation thermodynamics of druglike molecules : the importance of new experimental databases
Palmer, David and Frolov, Andrey I. and Ratkova, Ekaterina L. and Fedorov, Maxim V. (2011) Toward a universal model to calculate the solvation thermodynamics of druglike molecules : the importance of new experimental databases. Molecular Pharmaceutics, 8 (4). pp. 1423-1429. (https://doi.org/10.1021/mp200119r)
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We demonstrate that a new free energy functional in the integral equation theory of molecular liquids gives accurate calculations of hydration thermodynamics for drug-like molecules. The functional provides an improved description of excluded volume effects by incorporating two free coefficients. When the values of these coefficients are obtained from experimental data for simple organic molecules, the hydration free energies of an external test set of druglike molecules can be calculated with an accuracy of about 1 kcal/mol. The 3D RISM/UC method proposed here is easily implemented using existing computational software and allows in silico screening of the solvation thermodynamics of potential pharmaceutical molecules at significantly lower computational expense than explicit solvent simulations.
ORCID iDs
Palmer, David ORCID: https://orcid.org/0000-0003-4356-9144, Frolov, Andrey I., Ratkova, Ekaterina L. and Fedorov, Maxim V.;-
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Item type: Article ID code: 35662 Dates: DateEvent2011Published27 May 2011Published OnlineSubjects: Science > Physics Department: Faculty of Science > Physics
Technology and Innovation Centre > BionanotechnologyDepositing user: Pure Administrator Date deposited: 08 Nov 2011 11:53 Last modified: 11 Nov 2024 09:59 URI: https://strathprints.strath.ac.uk/id/eprint/35662