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Blinded predictions of distribution coefficients in the SAMPL5 challenge
In the context of the SAMPL5 challenge water-cyclohexane distribution coefficients for 53 drug-like molecules were predicted. Four different models based on molecular dynamics free energy calculations were tested. All models initially assumed only one chemical state present in aqueous or organic pha...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Springer International Publishing
2016
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5206288/ https://www.ncbi.nlm.nih.gov/pubmed/27677751 http://dx.doi.org/10.1007/s10822-016-9969-1 |