Petascale, GPU, and cloud computing are transforming computational biology into an even more powerful tool for both medical and basic-science research. The mission of the Durrant lab is to develop broadly applicable, innovative computer-aided drug design (CADD) techniques and to apply those techniques to further infectious-disease, neurological, and cancer drug discovery. The biologically active molecules we identify also serve as small-molecule probes that shed light on protein function in cells.
SMALL-MOLECULE LIGAND IDENTIFICATION
We use computational techniques to design small-molecule ligands--chemicals that bind to protein grooves and pockets--that can interfere with protein functions. By altering the activity of pharmacologically interesting protein targets, we aim to find new ways to treat disease and to learn more about basic microbiology. Computer-aided drug design (CADD) accelerates ligand identification by predicting protein binding in a computer. Using these predictions, scientists can test fewer molecules before finding one that is effective.
We also develop improved ligand-identification methods that draw on computer docking, molecular dynamics simulations, and big-data/machine-learning.
Visit http://durrantlab.com/computational-biology-research/ to learn more.