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.
Most small-molecule drugs work by binding to grooves and pockets in viral, bacterial, parasitic, or cancer-related proteins. These binding events change the way proteins function and so interfere with associated disease processes. CADD accelerates the earliest stages of drug discovery by predicting small-molecule/protein binding in a computer. With these predictions in hand, scientists can physically test fewer molecules before finding one that is effective. Our predictive methods draw on computer docking, molecular dynamics simulations, big-data/machine-learning model building, and molecular visualization.