molecular docking

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.

More than a quarter of all drugs work by targeting one of a large family of proteins called G-protein-coupled receptors (GPCRs). Hundreds of different GPCRs are embedded in cell membranes, converting stimuli from the outside world—neurotransmitters, hormones, even light—into intracellular signals...

The evaluation of large amounts of biological information can help infer the function of many enzymes in the body, but for some enzymes that are not related to proteins whose activity is already understood, bioinformatics can be unreliable.