The Department offers extensive molecular modelling hardware and software for the study of molecular targets involved in a given disease, and the identification/design of novel potential drugs able to interfere with these targets. We currently apply these techniques to a number of internal projects, which range from antiviral drug discovery to understanding the molecular mechanisms of inherited blinding diseases.​

The range of in silico studies we perform, both for internal projects and external collaborations, includes:

  • Molecular dynamics simulations
  • Structure-based and ligand-based virtual screenings
  • Hit-to-lead optimisation
  • Homology modelling
  • De novo drug design
  • Scaffold hopping and replacement
  • QSAR