Literature DB >> 24420026

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

Jens Reinisch1, Andreas Klamt.   

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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Year:  2014        PMID： 24420026     DOI： 10.1007/s10822-013-9701-3

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


  6 in total

1.  Blind prediction test of free energies of hydration with COSMO-RS.

Authors:  Andreas Klamt; Michael Diedenhofen
Journal:  J Comput Aided Mol Des       Date:  2010-04-10       Impact factor: 3.686

2.  On the performance of continuum solvation methods. A comment on "Universal approaches to solvation modeling".

Authors:  Andreas Klamt; Benedetta Mennucci; Jacopo Tomasi; Vincenzo Barone; Carles Curutchet; Modesto Orozco; F Javier Luque
Journal:  Acc Chem Res       Date:  2009-04-21       Impact factor: 22.384

3.  Prediction of the free energy of hydration of a challenging set of pesticide-like compounds.

Authors:  Andreas Klamt; Frank Eckert; Michael Diedenhofen
Journal:  J Phys Chem B       Date:  2009-04-09       Impact factor: 2.991

4.  Prediction of free energies of hydration with COSMO-RS on the SAMPL3 data set.

Authors:  Jens Reinisch; Andreas Klamt; Michael Diedenhofen
Journal:  J Comput Aided Mol Des       Date:  2012-05-13       Impact factor: 3.686

5.  SAMPL4, a blind challenge for computational solvation free energies: the compounds considered.

Authors:  J Peter Guthrie
Journal:  J Comput Aided Mol Des       Date:  2014-04-06       Impact factor: 3.686

Review 6.  Blind prediction of solvation free energies from the SAMPL4 challenge.

Authors:  David L Mobley; Karisa L Wymer; Nathan M Lim; J Peter Guthrie
Journal:  J Comput Aided Mol Des       Date:  2014-03-11       Impact factor: 3.686
  6 in total
  4 in total

1.  Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile.

Authors:  Caroline C Zanith; Josefredo R Pliego
Journal:  J Comput Aided Mol Des       Date:  2014-11-15       Impact factor: 3.686

Review 2.  Blind prediction of solvation free energies from the SAMPL4 challenge.

Authors:  David L Mobley; Karisa L Wymer; Nathan M Lim; J Peter Guthrie
Journal:  J Comput Aided Mol Des       Date:  2014-03-11       Impact factor: 3.686

3.  Bayesian Model Averaging for Ensemble-Based Estimates of Solvation-Free Energies.

Authors:  Luke J Gosink; Christopher C Overall; Sarah M Reehl; Paul D Whitney; David L Mobley; Nathan A Baker
Journal:  J Phys Chem B       Date:  2017-01-04       Impact factor: 2.991

4.  SAMPL7 blind challenge: quantum-mechanical prediction of partition coefficients and acid dissociation constants for small drug-like molecules.

Authors:  Basak Koca Fındık; Zeynep Pinar Haslak; Evrim Arslan; Viktorya Aviyente
Journal:  J Comput Aided Mol Des       Date:  2021-06-24       Impact factor: 3.686
  4 in total

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