Graphic depiction of a typical DOCK setup used toward the discovery of a potential disease inhibitor—in this case, testing compounds for binding to an HIV protein.
Brian Shoichet, PhD, faculty member in the School’s Department of Pharmaceutical Chemistry, has been named the 2017 recipient of the DeLano Award for Computational Biosciences.
Protease enzymes of the Kaposi’s sarcoma-associated herpesvirus (KSHV Pr) require two monomer proteins to combine into a dimer in order to activate. Dotted black box is the protein-protein interface targeted for disruption by Craik Lab researchers. (Colored balls represent amino acids—methionines—labeled to help determine if screened fragments inhibit dimerization.)
To discover new drugs and chemical probes, researchers have traditionally screened small molecules—small enough by weight to pass through cell membranes.
