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Effect of Atomic Charges on Octanol–Water Partition Coefficient Using Alchemical Free Energy Calculation
The octanol–water partition coefficient (logP(ow)) is an important index for measuring solubility, membrane permeability, and bioavailability in the drug discovery field. In this paper, the logP(ow) values of 58 compounds were predicted by alchemical free energy calculation using molecular dynamics...
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| Publicado no: | Molecules |
|---|---|
| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
MDPI
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6017306/ https://ncbi.nlm.nih.gov/pubmed/29462850 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules23020425 |
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