Dr. Philipp Schmalhorst

X-ray-enabled drug discovery projects accumulate often dozens of protein-ligand structures. The differences between individual structures are typically small, but may have pronounced effects on ligand design opportunities, for example the opening of a cryptic side pocket through a single amino acid side chain movement.
The aim of my project is the development of computational tools that allow for ranking structures in an ensemble according to their ligand design potential. Key to this project is the analysis of 3D grid maps holding spatially-resolved information about binding sites, as opposed to current position-based metrices.