Efficient Virtual Screening Using Multiple Protein Conformations Described as Negative Images of the Ligand-Binding Site

@article{Virtanen2010EfficientVS,
  title={Efficient Virtual Screening Using Multiple Protein Conformations Described as Negative Images of the Ligand-Binding Site},
  author={Salla I. Virtanen and Olli T. Pentik{\"a}inen},
  journal={Journal of chemical information and modeling},
  year={2010},
  volume={50 6},
  pages={1005-11}
}
The protein structure-based virtual screening is typically accomplished using a molecular docking procedure. However, docking is a fairly slow process that is limited by the available scoring functions that cannot reliably distinguish between active and inactive ligands. In contrast, the ligand-based screening methods that are based on shape similarity identify the active ligands with high accuracy. Here, we show that the usage of negative images of the ligand-binding site, together with shape… CONTINUE READING