Validation and use of the MM-PBSA approach for drug discovery.

  title={Validation and use of the MM-PBSA approach for drug discovery.},
  author={Bernd Kuhn and P. Dean Gerber and Tanja Schulz-Gasch and Martin Stahl},
  journal={Journal of medicinal chemistry},
  volume={48 12},
The MM-PBSA approach has become a popular method for calculating binding affinities of biomolecular complexes. Published application examples focus on small test sets and few proteins and, hence, are of limited relevance in assessing the general validity of this method. To further characterize MM-PBSA, we report on a more extensive study involving a large number of ligands and eight different proteins. Our results show that applying the MM-PBSA energy function to a single, relaxed complex… CONTINUE READING

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