Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds.
3D-RISM-KH
Molecular partition coefficients
Skin permeability
Solvation free energy
Journal
Journal of computer-aided molecular design
ISSN: 1573-4951
Titre abrégé: J Comput Aided Mol Des
Pays: Netherlands
ID NLM: 8710425
Informations de publication
Date de publication:
06 2019
06 2019
Historique:
received:
03
03
2019
accepted:
04
05
2019
pubmed:
16
5
2019
medline:
21
7
2020
entrez:
16
5
2019
Statut:
ppublish
Résumé
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 (logK
Identifiants
pubmed: 31087228
doi: 10.1007/s10822-019-00205-z
pii: 10.1007/s10822-019-00205-z
doi:
Substances chimiques
Organic Chemicals
0
Pharmaceutical Preparations
0
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
605-611Références
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