Computational Modelling Group

Schrodinger Suite

For queries about this topic, contact Ioannis Haldoupis.


The application and critical assessment of protein-ligand binding affinities

Jonathan Essex (Investigator), Ioannis Haldoupis

A method that can accurately predict the binding affinity of small molecules to a protein target would be imperative to pharmaceutical development due to the time and resources that could be saved. A head-to-head comparison of such methodology, ranging from approximate methods to more rigorous methods, is performed in order to assess their accuracy and utility across a range of targets.


Jonathan Essex
Professor, Chemistry (FNES)
Ioannis Haldoupis
Postgraduate Research Student, Chemistry (FNES)