Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds.
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Authors
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Hinge, Vijaya Kumar1, 2
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Roy, Dipankar1, 2
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Kovalenko, Andriy3, 4
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1
Department of Mechanical Engineering, 10-203 Donadeo Innovation Centre for Engineering, University of Alberta, 9211-116 Street NW, Edmonton, AB, T6G 1H9, Canada.
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(Canada)
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2
Nanotechnology Research Centre, 11421 Saskatchewan Drive, Edmonton, AB, T6G 2M9, Canada.
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(Canada)
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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]
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(Canada)
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4
Nanotechnology Research Centre, 11421 Saskatchewan Drive, Edmonton, AB, T6G 2M9, Canada. [email protected]
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(Canada)
- Type
- Published Article
- Journal
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Journal of Computer-Aided Molecular Design
- Publisher
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Springer-Verlag
- Publication Date
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Jun 01, 2019
- Volume
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33
- Issue
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6
- Pages
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605–611
- Identifiers
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DOI: 10.1007/s10822-019-00205-z
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PMID: 31087228
- Source
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Medline
- Keywords
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- Language
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English
- License
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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.
From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.
This record was last updated on 07/23/2020 and may not reflect the most current and accurate biomedical/scientific data available from NLM.
The corresponding record at NLM can be accessed at
https://www.ncbi.nlm.nih.gov/pubmed/31087228
