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).

Projects include:

Developing and testing docking methods in model systems.
Two recent papers:
Colloidal aggregation—the dominant artifact in early drug discovery.
Two recent papers:

Developing & testing systems pharmacology methods.
Two recent papers:
Ligand discovery against GPCRs.
Two recent papers:
Computational tools as community resources.
To support our research we have had to develop and optimize chemical library, docking, and chemoinformatics tools. These we have made freely available to the community:

We are grateful to the NIGMS, the NIH office of the Director, and the US FDA for financial support. We thank and OpenEye Scientific Software for software.