In this project, we propose to use a combination of computational and experimental techniques to develop a predictive method for co-crystallisation. Many modern pharmaceuticals suffer from low solubility and other undesirable physical properties. A promising approach to address these issues is to co-crystallise the biologically active compound with an excipient (an approved additive). This is a very hot topic in pharmaceutical research and of great interest to the pharmaceutical industry; many academic and industrial research groups are active in this area.
Despite considerable effort, there is currently no validated approach to predict from first principles which excipient gives the most stable co-crystal when crystallised with a particular pharmaceutical. However, a recent pilot study (Chan, Kendrick, Neumann & Leusen, CrystEngComm, 15: 3799 – 3807 (2013)) has shown that a state-of-the-art crystal structure prediction method, which has been developed and validated by Avantgarde Materials Simulation in collaboration with our team at the University of Bradford, can be utilised to predict whether a given co-crystal will form. The method also predicts the relative stability of potential cocrystals. We aim to build on the success of the pilot study by predicting from first principles which excipients would be the most suitable co-formers for a selection of simple pharmaceuticals (e.g., aspirin, paracetamol, ibuprofen) and then verifying the predictions through standard crystallisation experiments. There is an opportunity to commercialise the method.