Virtual screening methods can significantly accelerate the experimental effort and the discovery of new solid forms. Although ‘Crystal Structure Prediction (CSP)’ is considered the gold standard for predicting crystal structures, it is very time-consuming and computationally expensive, especially for multi-component systems such as cocrystals. Simplified approaches are therefore often used, such the analysis of molecular complementarity, hydrogen bonding or the calculation of electrostatic potentials. However, these methods have limited predictive power. The aim of this research focus is to combine these approaches in a targeted manner and to further develop virtual screening methods through an iterative process of in silico prediction, data mining and experimentation.
Integration of virtual cocrystal screening methods into experimental solid mould screening and the determination of physicochemical properties.