| DOI | Resolve DOI: https://doi.org/10.1007/s10822-019-00205-z |
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| Author | Search for: Hinge, Vijaya Kumar1; Search for: Roy, Dipankar1; Search for: Kovalenko, Andriy1 |
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| Affiliation | - National Research Council of Canada. Nanotechnology
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| Format | Text, Article |
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| Subject | 3D-RISM-KH; Skin permeability; Solvation free energy; Molecular partition coefficients |
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| 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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| Publication date | 2019-05-13 |
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| Publisher | Springer |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NRC number | NRC-NANO-26 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | e01de6e4-f6a3-4d4b-b4de-a41bf182a8dc |
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| Record created | 2019-11-08 |
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| Record modified | 2020-03-16 |
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