Dr. Philipp Schmalhorst

Dr. Philipp Schmalhorst

Post-doc – Medicinal Chemistry at Boehringer Ingelheim Regional Center Vienna

Dr. rer. nat., Leibniz University Hannover (Germany)


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.


Dr. Andreas Bergner

Dr. Andreas Bergner

Head of Computational Chemistry, Medicinal Chemistry

PhD, Max-Planck-Institute of Biochemistry (Munich, Germany)

Research interests:

  • Utilizing protein-ligand structures for drug discovery
  • Enabling medicinal chemists to use computational chemistry tools
  • Efficient hit finding workflows
  • Artificial intelligence