The Drug Discovery Unit utilises a number of computational methods for assessing target biology and to assist the chemical design process.

BioInformatics

We have an experienced bioinformatician who uses custom-made algorithms and visualisation tools to interrogate candidate targets in silico. Such work also helps us to identify genetic-based predictors of drug sensitivity​.

Computational Chemistry

We use a wide range of computational modelling techniques, with a focus on:

• Virtual screening for hit identification.
• Classical molecular dynamics and quantum mechanics for probing protein and small molecule structure and function.
• Free energy calculations for protein-ligand binding affinity prediction.

We make extensive use of high performance computing facilities at Newcastle University, collaborating closely with computational groups.