A Quality by Design strategy for cocrystal design based on novel computational and experimental screening strategies with the aim of rapid scale-up to continuous manufacture via Hot-Melt Extrusion: Part A

Abstract

Cocrystals provide exciting opportunities in the pharmaceutical industry for the development and manufacture of new medicines. A wide range of potential compounds, that can form cocrystals, necessitates the development of computational cocrystal screening systems to predict and rank the likelihood of cocrystallization between an API/coformer pair. Here we present a strategy for the selection of multicomponent systems involving computational modelling for screening of drug – former pairs based on a combination of molecular complementarity and H-bond propensity screening. In this study, a Quality by Design (QbD) crystal engineering approach is combined with experimental screening methods to produce cocrystals of a novel 5‐Lipoxygenase (5‐LO) inhibitor, PF-04191834 (PF4). Jet dispensing printing technology is co-opted as a mechanism for High-Throughput Screening (HTS) of different stoichiometric ratios.