- Solubility and solvent screening
- Partitioning behavior
- Cocrystal and solvate 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
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 BIOVIA COSMOtherm and BIOVIA 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.
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.
BIOVIA 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
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 BIOVIA COSMOtherm. This approach enables you to find the optimal solvent for a reaction.
BIOVIA COSMOtherm provides a wide range of methods for solving phase equilibrium issues between liquid, gaseous and solid phases. Users can model even complex tasks in a straightforward and simple manner. Extraction equilibria and purification are only two potential applications.
With BIOVIA COSMOtherm or BIOVIA COSMOquick, molecular descriptors are derived from surface polarity information and structural parameters. Users can build their own QSAR models based on these physically meaningful descriptors. A number of such ADME models are available for direct use.
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 BIOVIA 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.
σ-profiles derived from quantum chemistry calculations describe properties of molecular electronic surfaces instead of chemical structures. Thus, they naturally allow for scaffold hopping and searching for active analogues.
