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Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set

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Abstract

The COSMO-RS method has been used for the prediction of free energies of hydration on a dataset of 47 complex multifunctional compounds considered in the SAMPL4 challenge. Straight application of the COSMOtherm software with the parameterization C21_0108 yields a predictive accuracy of 1.46 kcal/mol root mean square error overall and 1.18 kcal/mol if a single dominant outlier is removed.

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Authors and Affiliations

  1. COSMOlogic GmbH&CoKG, Imbacher Weg 46, 51379, Leverkusen, Germany

    Jens Reinisch & Andreas Klamt

  2. Institute of Physical and Theoretical Chemistry, University of Regensburg, 93040, Regensburg, Germany

    Andreas Klamt

Authors
  1. Jens Reinisch
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  2. Andreas Klamt
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Correspondence to Jens Reinisch.

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Reinisch, J., Klamt, A. Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set. J Comput Aided Mol Des 28, 169–173 (2014). https://doi.org/10.1007/s10822-013-9701-3

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  • DOI: https://doi.org/10.1007/s10822-013-9701-3

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