COSMOquick is our powerful COSMO-RS based toolbox removing the need for costly quantum chemistry calculations. It provides many liquid phase based properties, accurate solubility predictions, fast cocrystal and solvate screening, diverse molecular descriptors, quantitative structure property relationships (QSPR) and machine learning models and much more.
Benefits
No quantum chemistry need
Many COSMO-RS properties readily available
Optimize your experimental setups efficiently
COSMOquick solubility prediction for paracetamol in different solvents using toluene, chloroform, water and acetone as references.
Enrichment obtained for the cocrystal screening of indomethacin by using COSMOquick.
COSMOquick contains a novel, highly efficient and accurate solubility prediction algorithm. A few experimental reference values can be used to obtain precise results for the solubility of a solute in any new solvent. Fast solvent screenings allow identification of suitable solvents or solvent mixtures for a new API.
References :
Loschen, C.; Klamt, A. COSMOquick: A Novel Interface for Fast σ-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents. Industrial & Engineering Chemistry Research2012, 51 (0), 14303–14308. https://doi.org/10.1021/ie3023675.
Cocrystals
Cocrystals are becoming more and more important in the pharmaceutical industry due to their potential to improve the properties of conventional drugs, in particular improving their bio-availability. COSMOquick uses the excess enthalpy of an undercooled melt of a drug and a coformer to assess their propensity for co-crystallization. It has been shown that this serves as an accurate means to screen quickly many potential coformers,
References :
Abramov, Y. A.; Loschen, C.; Klamt, A. Rational Coformer or Solvent Selection for Pharmaceutical Cocrystallization or Desolvation. J. Pharm. Sci. 2012, 101, 3687. https://doi.org/10.1002/jps.23227.