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Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds.

Authors
  • Hinge, Vijaya Kumar1, 2
  • Roy, Dipankar1, 2
  • Kovalenko, Andriy3, 4
  • 1 Department of Mechanical Engineering, 10-203 Donadeo Innovation Centre for Engineering, University of Alberta, 9211-116 Street NW, Edmonton, AB, T6G 1H9, Canada. , (Canada)
  • 2 Nanotechnology Research Centre, 11421 Saskatchewan Drive, Edmonton, AB, T6G 2M9, Canada. , (Canada)
  • 3 Department of Mechanical Engineering, 10-203 Donadeo Innovation Centre for Engineering, University of Alberta, 9211-116 Street NW, Edmonton, AB, T6G 1H9, Canada. [email protected] , (Canada)
  • 4 Nanotechnology Research Centre, 11421 Saskatchewan Drive, Edmonton, AB, T6G 2M9, Canada. [email protected] , (Canada)
Type
Published Article
Journal
Journal of Computer-Aided Molecular Design
Publisher
Springer-Verlag
Publication Date
Jun 01, 2019
Volume
33
Issue
6
Pages
605–611
Identifiers
DOI: 10.1007/s10822-019-00205-z
PMID: 31087228
Source
Medline
Keywords
Language
English
License
Unknown

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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