Synergistic Use of Virtual Screening and Biophysical Methods for the Protein-Based Design of Peptidomimetics

Author: Rognan Didier   Bissantz Caterina   Dédier Séverine   Logean Antoine   Reinelt Stefan  

Publisher: Swiss Chemical Society

ISSN: 0009-4293

Source: CHIMIA International Journal for Chemistry, Vol.54, Iss.11, 2000-11, pp. : 658-662

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Abstract

Combining virtual screening with biophysical studies of protein-ligand complexes is an effective tool for designing new peptidomimetics. When a three-dimensional structure of the target protein is known, automated docking of chemical databases can be used as a powerful filter to reduce the number of molecules that will be further tested. Easy screening of potential hits can then be performed using fluorescence polarization techniques, if a fluorescent-labeled ligand already exists for the target. In addition, thermodynamic properties of protein-ligand complexes can be measured by circular dichroism spectroscopy.