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
- Jansma A, Zhang Q, Li B, Ding Q, Uno T, Bursulaya B, Liu Y, Furet P, Gray NS, Geierstanger BH. Verification of a designed intramolecular hydrogen bond in a drug scaffold by nuclear magnetic resonance spectroscopy. J Med Chem 2007;50(24):5875-5877.
- Epple R, Urbina HD, Russo R, Liu H, Mason D, Bursulaya B, Tumanut C, Li J, Harris JL. Bicyclic carbamates as inhibitors of papain-like cathepsin proteases. Bioorg Med Chem Lett 2007;17(5):1254-9.
- Liu Y, Gray NS. Rational design of inhibitors that bind to inactive kinase conformations. Nat Chem Biol 2006;2(7):358-64.
- Che JW. A simple method for improving torsion optimization of ligand molecules in receptor binding sites. J Chem Theory Comput 2005;1(4):634-642.
