Organization Overview

The Laboratory of Computational Molecular Discovery is particularly interested in molecular docking, a structure-based virtual screening method that can be used to evaluate virtual libraries of great size and diversity, followed by selection of the best-fitting molecules for synthesis and testing. With the recent availability of make-on-demand virtual libraries containing billions of molecules, there is a vast potential for ligand discovery. The lab is working on innovative approaches to leverage this expansive chemical space for structure-based drug design and to gain a deeper understanding of how structure and chemical space expansion can be utilized to create chemical tools for studying biology.
Overview

The Laboratory of Computational Molecular Discovery aims to understand the molecular interactions between small molecules and their biological targets, and to use this knowledge to create software for discovering novel ligands that can shed...