Pharmaceutical Industry

Scientists in the pharmaceutical industry face a wide range of challenges, from small molecule drug discovery to process optimization. The COSMO polarization charge density and the thermodynamic properties as solubilities and partition coefficients have proven to be valuable and robust tools for applications ranging from drug design to drug development.

One of the key features of our software suite is its universal applicability across the complete organic chemistry space even in very different and novel chemical situations. Graphical User Interfaces (GUIs) for interactive use make it easy for you to run calculations with our software tools. Alternatively our software can be operated from the command line, enabling integration in automated workflows.

High-accuracy predictions of thermodynamic properties are possible with COSMOtherm. Combination with COSMOquick allows for use in high-throughput projects. COSMOsim3D and COSMOsar3D are robust tools for automatic and unsupervised molecular field-based alignment and 3D-QSAR, employing unique quantum chemistry-based descriptors.

Applications

  • Solubility & solubility screening
  • Partitioning behavior
  • Cocrystal screening
  • Predicting free energy of solvation & reaction chemistry
  • ADME property estimation
  • Providing QSPR descriptors and predictions
  • Molecular field based alignment & similarity
  • Providing 3D-QSAR descriptors

Solubility and solubility screening

New APIs are often available only in small amounts and computational pre-screening over a large database of solvents and mixtures can save measurements and valuable substance. Solubility predictions for pure compounds and mixtures are key applications for COSMOtherm and COSMOquick. They contain the tools for you to optimize solvents and solvent mixtures for extraction or downstream processing in a virtually unlimited range of organic compounds.

More Information: COSMOtherm,
COSMOquick, White Paper Solubility (PDF)

Reaction chemistry

Reaction chemistry simulations are useful for investigating and optimizing a particular reaction process or system. Modeling chemical reactions helps engineers to understand and optimize reaction conditions. Equilibrium constants and even kinetic constants can be predicted in a semi-quantitative way by combining quantum chemical TURBOMOLE calculations with the free energy of solvation prediction of COSMOtherm. This approach enables you to find the optimal solvent for a reaction.

More Information: TURBOMOLE,
COSMOtherm

Alignment and similarity

COSMO-RS theory has proven that the COSMO surface polarization charge density σ is extremely well suited for the quantification of intermolecular interactions in liquid systems. Our COSMOsim3D tool makes use of this fact by evaluating the molecular similarity of ligands based on the local similarity with respect to σ-profiles. This leads to very good alignments of ligands and is a valuable 3D-similarity measure. Following the same concept, the same local σ-profiles can be used for most predictive and robust 3D-QSAR models.

More Information: COSMOsim3D

Cocrystal screening

Cocrystals are becoming more and more important in the pharmaceutical industry due to their potential to improve the properties of conventional drugs, in particular, to improve 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 could be shown that this serves as an accurate means to screen quickly many potential coformers (Abramov, Y. A.; Loschen, C. & Klamt, A. J. Pharm. Sci. 2012, 101, 3687). Thus, a speed up of experimental work is achieved by allowing researchers to focus on the most promising candidates.

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