My research is aimed at producing novel methods that improve the efficiency of chemical-probe development. My work is composed of a mixture of experimental and computational work. Experimentally I work within the Protein Crystallography group, developing fragment-soaking as a routine medium-throughput assay that can be used on novel protein-targets to gain an understanding of protein-ligand interactions and generate starting points for probe discovery. As part of my work I have developed a
data-processing pipeline and result visualisation web-application to rapidly evaluate hundreds of datasets. Computationally my work focusses on the development of knowledge-based methods to determine objective and efficient strategies for chemical probe development. I aim to combine structural data from X-ray crystallography with experimental activity data to produce predictive and descriptive models of protein-ligand binding. In this work I have developed a 3D matched molecular pair tool,
used to combine these two often disconnected data-sources. My work also aims to assess the extent to which current knowledge has efficiently tested available protein-ligand binding space and to suggest novel experimental work that might bridge current gaps. This work is carried out in collaboration with the Computational Chemistry department at GlaxoSmithKline in Stevenage under the supervision of Darren Green and Ian Wall.