Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches.

@article{Eckert2007MolecularSA,
  title={Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches.},
  author={Hanna Eckert and J{\"u}rgen Bajorath},
  journal={Drug discovery today},
  year={2007},
  volume={12 5-6},
  pages={
          225-33
        }
}
The success of ligand-based virtual-screening calculations is influenced highly by the nature of target-specific structure-activity relationships. This might pose severe constraints on the ability to recognize diverse structures with similar activity. Accordingly, the performance of similarity-based methods strongly depends on the class of compound that is studied, and approaches of different design and complexity often produce, overall, equally good (or bad) results. However, it is also found… CONTINUE READING
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