BIOVIA COSMOQuick > Dassault Systemes

Liquid Property Prediction Made Easy

BIOVIA 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.

Key Features

  • 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 201251 (0), 14303–14308. https://doi.org/10.1021/ie3023675

COSMOquick > Dassault Systemes

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. Sci2012, 101, 3687. https://doi.org/10.1002/jps.23227.

BIOVIA COSMOquick > Dassault Systemes

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