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

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 COSMO therm software with the parameterization C21_0108 yields a predictive accuracy of 1.46 kcal/mo...

Full description

Saved in:
Bibliographic Details
Published in:Journal of computer-aided molecular design 2014-03, Vol.28 (3), p.169-173
Main Authors: Reinisch, Jens, Klamt, Andreas
Format: Article
Language:English
Subjects:
Animal Anatomy
Chemical compounds
Chemistry
Chemistry and Materials Science
Computer aided design
Computer Applications in Chemistry
Computer programs
Computer Simulation
Dissolution
Free energy
Histology
Hydration
Mean square values
Models, Chemical
Molecular structure
Morphology
Parametrization
Physical Chemistry
Quantum Theory
Roots
Software
Solubility
Solvents
Thermodynamics
Water - chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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 COSMO therm 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.
ISSN:0920-654X
1573-4951
DOI:10.1007/s10822-013-9701-3