- Highly accurate solubility predictions
- Efficient cocrystal screening (screening of 100-1000 coformers within seconds)
- Partition coefficients for many different solvents
- Predictions of molecular properties (e.g. melting point, fusion enthalpy) by machine learning techniques
- ADME property calculations, e.g. many partition coefficients and water solubility
- Sorption of gases and small molecules in polymers and solvents
- Approximation of σ-profiles using 2D input, for use with BIOVIA COSMOtherm
Solubility prediction
BIOVIA 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 Research 2012, 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.
BIOVIA 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.
