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Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of
Vijaya Kumar Hinge1,2, Dipankar Roy1,2, Andriy Kovalenko3,4
1Department of Mechanical Engineering, 10-203 Donadeo Innovation Centre for Engineering, University of Alberta, 9211-116 Street NW, Edmonton, AB, T6G 1H9, Canada.
Abstract:
The state-of-the-art molecular solvation theory is used to predict skin permeability of a large set of compounds with available experimental skin permeability coefficient (logKP). Encouraging results are obtained pointing to applicability of a novel quantitative structure activity model that uses statistical physics based 3D-RISM-KH theory for solvation free energy calculations as a primary descriptor for the prediction of logKP with relative mean square error of 0.77 units.
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