Springe direkt zu Inhalt

Prof. Dr. Gerhard Wolber

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.

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.


Institut für Pharmazie


Pharmaceutical and medicinal chemistry: Computer-aided Drug Design

Freie Universität Berlin
Institut für Pharmazie
Königin-Luise-Str. 2+4
Room 275 Vorderhaus
14195 Berlin
+49 30 838 452686


  • Instrumental Analytics (Practical course and lecture of 3. semester)
  • Lecture series pharmaceutical/medicinal chemistry
  • Computer-aided drug design (8. semester)
  • Elective subject
  • Lecture "Current topics in pharmaceutical research"
  • Pharmaceutical research project

[Wordle, created from all publicated abstracts until 2014

Research Focus:

    • Molecular Modeling & Cheminformatic

    • Structure- and Ligand-based Drug Design

    • 3D Pharmacophores

    • Molecular Dynamics Simulations

    • Method Development for Implementation and Improvement of Virtual Screening

The three-dimensional interaction predicitions of organic compounds with biological macromolecules facilitate a targeted development of drug candidates. This ensures a praxis and industry relevant research.

If a PhD position is of interest (requirements are affinities to computer-based work and medicinal/pharmaceutical chemistry) or a project as part of the pratical year please adress oneself per email to gerhard.wolber@fu-berlin.de

>> List of all publications

Current cooperation projects:


Development of novel arginase l inhibitors for the recovery of anti-carcinogenic immune responses