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

Authors

  • Didier Rognan
  • Caterina Bissantz
  • Séverine Dédier
  • Antoine Logean
  • Stefan Reinelt

DOI:

https://doi.org/10.2533/chimia.2000.658

Keywords:

Circular dichroism, Fluorescence polarization, Peptidomimetic, Pharmaceutical chemistry, Virtual screening

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.

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Published

2000-11-29

Issue

Section

Scientific Articles

How to Cite

[1]
D. Rognan, C. Bissantz, S. Dédier, A. Logean, S. Reinelt, Chimia 2000, 54, 658, DOI: 10.2533/chimia.2000.658.