COSMOquick

COSMOquick is our powerful toolbox removing the need for costly quantum chemistry calculations. It provides accurate solubility predictions, fast cocrystal and solvate screening, COSMO-RS-based descriptors, models for quantitative structure property relationships (QSPR) and much more. In addition, approximate σ-profiles as input for COSMOtherm can be generated.

COSMOquick enables you to easily generate results with just a few clicks. By providing quick access to many relevant properties you can optimize your experimental setups efficiently or just judge a compound’s suitability for a desired purpose.

How it works

In contrast to the conventional COSMO-RS approach it is not necessary to carry out a quantum chemical calculation beforehand. Instead COSMOquick uses a library of more than 100.000 pre-computed molecules to generate σ-profiles within a fraction of a second, and makes it possible to instantaneously obtain σ-profiles for new molecules (e.g. using a SMILES string or a 2D structure editor as input). The generated σ-profiles can then be used to perform COSMOtherm like calculations with only minor loss of accuracy.

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Key features

  • Highly accurate solubility predictions
  • Efficient cocrystal screening (screening of 100-1000 coformers within seconds)
  • Sorption of gases and small molecules in polymers and 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
  • Approximation of σ-profiles using 2D input, for use with COSMOtherm
  • No need for quantum chemistry calculations

Examples

Solubility prediction

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. ("COSMOquick: A Novel Interface for Fast σ-Profile Composition and Its Application to COSMO-RS Solvent Screening Using Multiple Reference Solvents", C. Loschen, A. Klamt, Ind. Eng. Chem. Res. 2012, 51, 14303-14308, DOI: 10.1021/ie3023675)

COSMOquick solubility prediction for paracetamol in different solvents using toluene, chloroform, water and acetone as references.

Cocrystal screening

Enrichment obtained for the cocrystal screening of indomethacin by using COSMOquick.

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.

IIt has been shown that this serves as an accurate means to screen quickly many potential coformers ("Rational coformer or solvent selection for pharmaceutical cocrystallization or desolvation", Y. A. Abramov, C. Loschen, A. Klamt, A. J. Pharm. Sci. 2012, 101, 3687). Thus, experimental work can be speeded up by focusing on the most promising candidates.

Partitioning coefficients and QSPR predictions

As well as the above mentioned applications concerning solubility and cocrystals, COSMOquick can be used for the prediction of many other properties such as various partitioning coefficients, melting point and melting enthalpy.