The Molecular Design Lab has a focus on in-silico prediction of biological effects of small organic molecules for drug design.

Molecular modeling. Using all different kinds of available and established molecular modeling methods like docking, similarity searches, homology modeling and molecular dynamics we try to identify novel hits and optimize lead structures.

Simulations on atomistic level to fill the gap between hypothesis and experiment

Modeling binding kinetics and dynamic effects upon protein-ligand binding. We develop methods integrating cheminformatics techniques like virtual screening with information derived from molecular dynamics simulations. This allows to understand effects where a static view on protein ligand interaction would be insufficient.

Rational design of drugs and lead structures. By carefully building interaction models we screen large databases of compounds available from our collaborators or commercial vendors to identify those molecules that show a high probability to trigger the desired biological effect.

Drug repurposing and activity profiling. Drug action is rarely explained by an interaction with one single biological target, but by hitting several targets and pathways. Instead of virtually screening a large amount of molecules against one single potential target, we screen with one single (or a few) molecules against a large set of models to better understand the activity profile of already existing drugs or newly discovered drug candidates.