My group uses integrative structural biology with numerous computational techniques and biophysical approaches aimed at understanding macromolecular interactions and drug discovery. The combination of modeling techniques with different experimental modalities such as NMR, X-ray diffraction, SAXS, AUC, thermodynamic methods, and molecular biology is synergistic, and is the key to understanding structure and function where using traditional structural biology approaches has been challenging. We have successfully co-discovered two “first in class” agents that have entered human cancer clinical trials. We have a strong interest in biologically relevant quadruplex structures, such as in the human telomere and oncogene promoter regions, as they are emerging drug targets.
We also have enhanced our drug discovery program by establishing a distributing computing Grid for virtual screening. The Grid development is in collaboration with Dataseam and uses tens of thousands of computer processors in schools across the Commonwealth of Kentucky. It is now routine in my laboratory to screen millions of potential compounds against a cancer target in days.