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Crystal structure prediction of salts

Summary of Project

Many pharmaceuticals are formulated as salts to enhance the physical properties of the drug molecule, in particular solubility and dissolution rate, and thus bioavailability. The use of salts is very common; around 50% of all drugs are administered as a salt. Salts are also used to separate enantiomers of chiral molecules by forming diastereomers which can be physically separated. The efficiency of such processes is intricately related to the lattice energy of diastereomeric salts. Screening for the best salt form can be a tedious and expensive process. The ability to predict the structure of an organic salt from its molecular structure alone would therefore be of great benefit to the pharmaceutical industry.

Our proposal is for a PhD student to apply recently developed methods of crystal structure prediction (CSP) to the prediction of the crystalline form of organic salts. Whilst the CSP technique used in our research has been applied very successfully to small organic molecules, its application to salts has had limited validation. The project will benchmark the methodology using simple model systems to establish some confidence in its ability and will then study systems of direct pharmaceutical relevance.

The current proposal is timely, since the software used in this project has only recently been developed and has been proven in the fourth and fifth blind tests of CSP, where it was shown to predict, from first principles, the crystal structures of eight out of ten target compounds (including a co-crystal and a salt). These blind tests are high profile international collaborations, and we are proud to have outperformed all other participants in the two most recent installments.

Entry requirements

Minimum 2:1 degree classification (or equivalent) in a relevant science-related degree course.


Title and name:
Dr Alison Marks
Email address:
Telephone number :
Work+44 (0) 1274 234734
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