The Shoichet lab seeks to bring chemical reagents to biology, combining computation and experiment. In a protein-centric approach, molecular docking, we discover new ligands that complement protein structures. Using a ligand-centric approach, we discover new targets for known drugs and reagents. A focus for both is the discovery of reagents to modulate G-Protein Coupled Receptors (GPCRs).
Colloidal Aggregation Confounds Cell-Based Covid-19 Antiviral Screens.
Glenn, et al, J. Med. Chem. 67, 10263–10274, 2024
Glenn, et al, J. Med. Chem. 67, 10263–10274, 2024
Structure-based discovery of CFTR potentiators and inhibitors.
Liu et al,Cell 187, 3712–3725, 2024
Liu et al,Cell 187, 3712–3725, 2024
AlphaFold2 structures guide prospective ligand discovery.
Lyu, et al., Science 384, 6702, 2024
Lyu, et al., Science 384, 6702, 2024
Docking for Molecules That Bind in a Symmetric Stack with SymDOCK.
Smith, et al., J. Chem. Inf. Model. 64, 425-434, 2024
Smith, et al., J. Chem. Inf. Model. 64, 425-434, 2024
Preparing for the next pandemic.
Craik & Shoichet, Science 382, 649-650, 2024
Craik & Shoichet, Science 382, 649-650, 2024
Large library docking for novel SARS‐CoV‐2 main protease non‐covalent and covalent inhibitors.
Fink, et al, Protein Science 32, e4712, 2024
Fink, et al, Protein Science 32, e4712, 2024
Docking for EP4R antagonists active against inflammatory pain.
Gahbauer et al, Nature Communication 14, 8067, 2023
Gahbauer et al, Nature Communication 14, 8067, 2023
Elissa's speech at paper lunch on 11/02/2022
The genesis of computational chemistry & biology at UCSF