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