Hybrid QSPR models for the prediction of the free energy of solvation of organic solute/solvent pairs
Author:
Affiliation:
1. Centre for Process Systems Engineering
2. Department of Chemical Engineering
3. Imperial College London
4. London SW7 2AZ
5. UK
6. Lilly Research Laboratories
7. Indianapolis
8. USA
Abstract
QSPR models predict the Gibbs free energy of solvation of organic solute/solvent pairs by combining quantum mechanical and experimental descriptors.
Funder
Eli Lilly and Company
Engineering and Physical Sciences Research Council
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2019/CP/C8CP07562J
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4. Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database
5. Dortmund Data Bank, 2018
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