A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening

@article{Stiefl2006AKW,
  title={A Knowledge-Based Weighting Approach to Ligand-Based Virtual Screening},
  author={Nikolaus Stiefl and Andrea Zaliani},
  journal={Journal of chemical information and modeling},
  year={2006},
  volume={46 2},
  pages={587-96}
}
On the basis of the recently introduced reduced graph concept of ErG (extending reduced graphs), a straightforward weighting approach to include additional (e.g., structural or SAR) knowledge into similarity searching procedures for virtual screening (wErG) is proposed. This simple procedure is exemplified with three data sets, for which interaction patterns available from X-ray structures of native or peptidomimetic ligands with their target protein are used to significantly improve retrieval… CONTINUE READING