Drug development

Drug Development is the art of developing efficient synthesis, purification and crystallization processes mostly for new APIs under the constraint of having only small and extremely expensive available amounts of substance, and facing the time pressure of the running patent clock. In this situation, computational screening of alternatives can be very rewarding.

Cocrystal screening

Optimizing properties and circumventing patents by cocrystallization of APIs has become an important branch of drug development. Our COSMOquick tool provides a fast tool for ranking large lists of potential coformers with respect to the cocrystallization probability for a given API, and also provides a rough estimate of the resulting solubility.

Solubility screening

Solubility influences the formation of crystals, cocrystals or solvates, as well as the pharmacokinetics through dissolution during drug release. With COSMOtherm, users can predict the solubilities of pure compounds, cocrystals, and mixtures in a virtually unlimited range of solvents and solvent mixtures. Optimizing solvents for extraction or downstream processing is one of the key applications of COSMOtherm.

Phase equilibria

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. 

Reactions

Combining the high-level quantum chemical methods of TURBOMOLE with the free energy of solvation prediction of COSMOtherm, users can investigate reaction mechanisms. Equilibrium constants and even kinetic constants can be predicted in a semi-quantitative way. Selecting the optimal solvent for a reaction is straightforward with this approach. Read more in our White Paper on reactions.