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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...
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| Veröffentlicht in: | J Comput Aided Mol Des |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
Springer International Publishing
2016
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5206288/ https://ncbi.nlm.nih.gov/pubmed/27677751 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9969-1 |
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