Cocrystals of Praziquantel: Discovery by Network-Based Link Prediction

Cocrystallization has been promoted as an attractive early development tool it can change the physicochemical properties of a target compound and possibly enable purification single enantiomers from racemic compounds. In general, identification adequate cocrystallization candidates (or coformers) is troublesome hampers exploration solid-state landscape. For this reason, several computational tools have introduced over last two decades. study, cocrystals Praziquantel (PZQ), anthelmintic drug used to treat schistosomiasis, are predicted with network-based link prediction experimentally explored. Single crystals 12 experimental cocrystal indications were grown subjected structural analysis single-crystal X-ray diffraction. This case study illustrates power link-prediction approach its ability suggest diverse set new coformer for when starting only limited number known cocrystals.