About the Project
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.
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