Rachael Pirie

• CDT Doctoral Researcher (Aligned) Supervisor: Daniel Cole
• Email: R.Pirie2@newcastle.ac.uk
• Project Title: Novel Data Science and Mathematical Approaches to Drug Discovery

Institution: Newcastle University (School of Natural and Environmental Sciences)

Project Summary: My project aims to develop a new shape descriptor based on an approximation of the geometry of the molecular surface for use in ligand-based computer aided drug design. The descriptor will be implemented in Python and tested using well-defined sets of active and inactive molecules (e.g. G-Protein Coupled Receptors and EGFR kinase inhibitors). The new method will then be applied in virtual screening and machine learning to identify new drug candidates, particularly for projects of interest to the Newcastle University Centre for Cancer.

Interesting fact: I am the oldest of five children!