Matthias Rarey

FoXSight identifies weak binding events in crystallographic fragment screening by detecting target-specific density features in noisy electron density maps.

The paper introduces StrAcTable, an automatically generated dataset of protein-ligand complexes with detailed annotations, enabling efficient training and validation of structure-based molecular design methods.

DREAMER identifies molecular mechanisms of adverse drug reactions and disease phenotypes using network-based analysis, revealing key proteins and pathways involved in various conditions.

The paper identifies ligands binding to the SARS-CoV-2 nsp10-16 complex using X-ray crystallography and reports their structures, providing insights for drug discovery.