COSMOtherm as a Valuable Tool for Cocrystal Screening and Development
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COSMOtherm is a widely used versatile software tool for the prediction of thermodynamic properties in liquid systems. Only recently it has been shown that COSMOtherm as well can be used for accurate and efficient screening of cocrystallization coformers. The excess enthalpy Hex between an API-coformer mixture and the respective pure components as computed by COSMOtherm reflects the tendency of those two compounds to cocrystallize. Most likely due to its detailed and accurate description of all intermolecular interactions, COSMOtherm appears to be more accurate in conformer ranking than other specially developed procedures, which are focused on intermolecular hydrogen bonding. In combination with molecule libraries such as GRAS and EAFUS, automated calculations can be performed and novel, API-coformer pairs may be revealed. As a result, experiments may be focused on those coformers which have an increased probability of cocrystallisation. In combination with additional capabilities of COSMOtherm (e.g. solubility prediction, solvent screening, accurate pKa calculation) such a rational approach will lead to more efficient cocrystal and product development. COSMOtherm based thermodynamics calculations can be easily performed with our graphical user interface COSMOthermX.