In June, I had the opportunity to visit the Cambridge Crystallographic Data Centre (CCDC) for Science Day to give a lightning talk on my rotation project with OPIG. The day was packed with presentations from researchers and PhD students collaborating with the CCDC, offering a great opportunity to hear about some of the fascinating work happening there in the fields of Structural and Computational Chemistry.

We kicked off with a dinner at the University Arms in Cambridge. This was a great opportunity to meet people who were attending Science Day in a relaxed environment, complemented by the lovely food and drink.

The next day was all about the talks. The first part of the day was filled with longer talks by more senior PhD students and CCDC researchers, followed by lightning talks from first-year PhD or master’s students. These shorter presentations provided a fast-paced overview of each project.

Examples of the Work Presented

Some of the people who presented have been kind enough to allow me to include a brief summary of what they are working on:

Omar El-Habbak (University of Strathclyde), Exploration of Pharmaceutical Powder Flowability: Omar El-Habbak is exploring a project to help digitally design the medicine manufacturing process; the focus is on how well powder can move in machines, which makes a big difference in how much money is lost while medicines are being manufactured.

Omar is building machine learning models to predict the flowability of pharmaceutical powders using their particle properties, for example their size, shape, surface topology and surface chemistry. Once these models can accurately pick up patterns between the properties and their flowability coefficients, we can start interpreting the models to know which particle properties are the true culprits of poor flowability in downstream manufacturing processes. Since that will provide us with pre-manufacturing insight on how well or poorly a powder will flow, we can predict which manufacturing route is best for our medicine, and less money is ultimately wasted on counterproductive manufacturing routes.

Emilia Prandini (Politecnico di Torino), Work on Particle Informatics: Emilia Prandini, a second-year PhD student, discussed particle informatics tools that can help us better understand several stages in the formulation and manufacturing of small molecule pharmaceuticals. Emilia presented the case study of quercetin-dimethylformamide (QDMF) solvate, which is widely used in pharmaceutical and food industries for its vast range of health benefits as an antioxidant, anti-inflammatory agent, and potential antitumoral properties. Achieving the desired crystal properties with specifically designed crystallization processes is challenging, but modelling techniques can be used in combination with experiments to achieve this task. The talk highlighted the use of computational simulations to describe the surface of the QDMF crystals, thereby establishing a reliable framework useful to other researchers interested in organic crystalline materials.

The image shows the pipeline of Emilia’s work from experimental information to using informatics tools and simulated data to predict particle quality attributes.

More information on Emilia’s work can be found here.

Henry Holleb (Durham University), Study on Pharmaceutical Salt Hydrates: Henry Holleb presented an overview of his research on the hydration properties of pharmaceutical salt hydrates. Despite approximately 50% of drugs being formulated as salts, and the ubiquity of hydrates among pharmaceutical salts, the intersection of these two topics remains under-explored. The project aims to elucidate the formation, stability, and properties of pharmaceutical salt hydrates to inform a more effective and efficient formulation design process.

Reflections and Final Thoughts

Throughout the day, many interesting research projects contributing to the advancement of pharmaceutical development were presented. It was a great opportunity for me to speak publicly and to engage with other PhD students working in a similar area to myself. The event was a great balance of learning and exchanging ideas with people who are passionate about their research areas.