(600d) Computational Approach to Virtual Salt Screening: A Case Study of Aripiprazole Salts Crystallization

The screening of multicomponent crystal system (MCC, salt and/or cocrystal) is a starting point for improving physicochemical properties of active pharmaceutical ingredients (APIs). The challenges associated with experimental salt screening may be mitigated by a combination of computational and experimental approaches to salt screening. The goal of this study is to evaluate performance of the counterions screening methods and propose and validate novel approaches to virtual solvent screening for salt and cocrystal crystallization. The virtual solvent screening model was successfully validated based on aripiprazole salt crystallization study.