COSMO (conductor-like screening model) and COSMO-RS (for real solvents) are used for the prediction of partition coefficients, vapor pressures and solvation free energies of neutral compounds and are based on quantum mechanical calculations. The COSMO method is a relatively new method and is mostly used for logp, pKa, blood-brain partition coefficients and solubility calculations. Such properties are usually calculated with group contribution methods which are also very accurate but dependent on experimental data. The COSMO and COSMO-RS are based on first principle methods and can be applied to any solvent or solvent mixture and temperature and are therefore almost independent from existing experimental datasets.
Title |
Prediction of Blood-Brain Partitioning and Human Serum Albumin Binding Based on COSMO-RS -Moments; Karin Wichmann, Michael Diedenhofen, and Andreas Klamt |
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J. Chem. Inf. Model., 47 (1), 228 -233, 2007 |
DOI |
dx.doi.org/10.1021/ci600385w |
Short Review |
The COSMO-RS method was used for calculation of blood-brain partition coefficients based on sigma-moments. These five sigma moments are: surface area of the solute, the negative of the total charge, another noment corresponds to the negative of the electrostatic interaction energy of the solute with a dielectric continuum, and the third-order moment does not have a simple interpretation plus acceptor and donor moments.
The calculation and interpretation of large descriptor datasets can be avoided and the quantum chemical definition of the sigma-moments is applicable to almost all kinds of organic compounds. A minor disadvantage is the computational time for new compounds which includes quantum mechanical calculations (10 min per compound), however this can be diminished by using compute clusters or COSMOfrag a precalculated dataset of sigma-profiles).
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