Topics and Expertise: ZINC

Creating an inexhaustible database for drug molecules

Mon Feb 11, 2019
Shoichet in his office
Elisabeth Fall

Brian Shoichet, PhD, brought his drug discovery software to an enormous database of small molecules.

School of Pharmacy researchers helped a free public database of potential drug molecules grow 100-fold.

Shoichet receives DeLano Award for Computational Biosciences

Thu Dec 1, 2016
DOCK graphic
Robert Rizzo

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.

Fragment-based discovery: using smaller molecules to solve larger challenges

Thu Mar 24, 2016
KSHV dimer
ChemMedChem, 28 JAN 2016

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.

Shoichet study sheds light on “dark” cell receptors, potential drug targets

Mon Nov 9, 2015
Shoichet

Brian Shoichet, PhD

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...