Max-Planck-Institut für Informatik
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Docking and Drug Screening

Surface model of the CYP11B2 binding site with bound inhibitor.

The goal of the ongoing research within the docking and drug screening group is the development of platforms for high-performance drug screening and design based on molecular docking methodologies.

The present projects focus on increasing the accuracy of docking predictions by the development and use of new and modified molecular modeling techniques. One of the most important prerequisites for efficient computer-aided drug design is the ability to screen very large sets of potential leads within a short time. Thus molecular docking approaches are highly optimized for computational efficiency. Molecular modeling approaches in contrary are normally used to study one single system in greater detail and are thus slower but more accurate. We try to combine the best from both worlds. The resulting methods can be used for the improvement of existing molecular docking tools, especially the group software FlexX. Current areas of research are the improvement of docking scoring functions, protein flexibility, and the use of homology models in molecular docking.

In addition, the group is working on various application projects, which are performed in close collaboration with experimental research groups in the areas of pharmaceutical chemistry and biotechnology.

In one of the current collaborations with the Pharmaceutical Chemistry Department of the University of the Saarland selective inhibitors for the enzyme CYP11B2 were developed through combined experimental and computational efforts [1]. CYP11B2 belongs to the cytochome P450 family and plays a important role in cardiovascular diseases. Due to the lack of experimental structures for the target protein, homology models were used for these studies and a new protocol was developed for the refinement and docking into homology models.


  1. Ulmschneider S., Müller-Vieira U., Klein C. D., Antes I., Lengauer T., and Hartmann R. W.
    Synthesis and Evaluation of Pyridylmethylene-tetrahydronaphthalenes and -indanes:
    Potent and Selective Inhibitors of Aldosterone Synthase (CYP11B2)

    J. Med. Chem., in press