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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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Detalles Bibliográficos
Autores principales:	Ogata, Koji, Hatakeyama, Makoto, Nakamura, Shinichiro
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2018
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6017306/ https://www.ncbi.nlm.nih.gov/pubmed/29462850 http://dx.doi.org/10.3390/molecules23020425

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