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[Untitled]

Authors :
Martin Hornig
Andreas Klamt
Frank Eckert
Source :
Journal of Computer-Aided Molecular Design. 15:355-365
Publication Year :
2001
Publisher :
Springer Science and Business Media LLC, 2001.

Abstract

Both, dielectric continuum solvation models as well as surface or group based methods using polarity and lipophilicity parameters have been proven to be useful tools for the analysis of solvation and partition questions. For the first time, COSMO-RS provides an integrated theory, which combines the aspects of continuum solvation and surface interactions, and which ends up with chemical potentials of molecules in almost arbitrary solvents and mixtures. Due to its sound theoretical basis, COSMO-RS does not only provide a new quantitative access to solvation and partition properties in well defined solvents, but it also opens a novel view and gives a better understanding of the general problem of solvation. Finally, this allows for a generalisation of COSMO-RS to sophisticated physiological partition problems involving as complex phases as blood, brain, or cell membranes. The use of COSMO-RS for drug discovery and design is demonstrated by applications to blood-brain partition coefficients, and water solubility.

Details

ISSN :
0920654X
Volume :
15
Database :
OpenAIRE
Journal :
Journal of Computer-Aided Molecular Design
Accession number :
edsair.doi...........d8e90943cd1ff4afed3c11a41c11b62f
Full Text :
https://doi.org/10.1023/a:1011111506388