As a faculty member in the Department of Pharmaceutical Chemistry, I develop new methods for drug discovery, adopting two strategies to do so. On the one hand, we reduce biology to its molecular components, and seek to change how these fit together using synthetic molecules we design. On the other hand, we investigate how the biological molecules operate together, both in health and disease. Both processes involve intensive modeling and close collaboration between theory and experiment.

The Shoichet lab seeks to discover chemical reagents that can illuminate biological problems. A longstanding effort to do so is by exploiting protein structures to predict new reagents and therapeutic leads (structure-based ligand discovery). Two ongoing projects are 1. Developing new computational methods for ligand discovery and 2. Applying these to G-Protein Coupled Receptors (GPCRs), which are the single largest family of signaling receptors in human cells.