title: Prediction of free energies of hydration with COSMO-RS on the SAMPL4 data set.
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.
authors.affiliation: COSMOlogic GmbH&CoKG, Imbacher Weg 46, 51379, Leverkusen, Germany, reinisch@cosmologic.de.
authors.forename: Jens
authors.initials: J
authors.lastname: Reinisch
authors.forename: Andreas
authors.initials: A
authors.lastname: Klamt
mesh_terms: D003198:Computer Simulation; D008956:Models, Chemical; D011789:Quantum Theory; D012984:Software; D012995:Solubility; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water