Computational Chemistry
Computational Chemistry

Glen Spraggon, D.Phil.
Associate Director of Structural Biology

The Computational Chemistry Group at GNF develops and applies tools to aid the design of new drugs and to understand the interactions between drugs and targets. The goal of the group is to greatly accelerate the drug discovery process. We are developing computational models and algorithms to characterize the interactions between small molecules and proteins, and we routinely apply these tools as well as those available commercially for virtual ligand screening, molecular docking, 3D pharmacophore elucidation, QSAR studying, and structure-based drug design.

Our group actively interacts with scientists from the Lead Discovery, Chemistry, Structural Biology, and NMR groups.  We are developing a modeling environment that integrates in-house small molecule structures, in-house and public crystal structures, docking models, and computational tools. This system will be deployed to the desktops of chemists and biologists so that structural information can be easily retrieved and utilized by every scientist at the institute. Collaborating with the NMR, Structural Biology, and Chemistry groups, we are applying a fragment-based screening method in lead discovery and lead optimization.  

Selected Publications

 
Please click here for a full list of group publications