Blind prediction of cyclohexane-water distribution coefficients from the SAMPL5 challenge

In the recent SAMPL5 challenge, participants submitted predictions for cyclohexane/water distribution coefficients for a set of 53 small molecules. Distribution coefficients (log D) replace the hydration free energies that were a central part of the past five SAMPL challenges. A wide variety of comp...

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Bibliographic Details
Published in:J Comput Aided Mol Des
Main Authors: Bannan, Caitlin C., Burley, Kalistyn H., Chiu, Michael, Shirts, Michael R., Gilson, Michael K., Mobley, David L.
Format: Artigo
Language:Inglês
Published: 2016
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Article
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC5209301/
https://ncbi.nlm.nih.gov/pubmed/27677750
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9954-8
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