Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)

@article{Oloff2006ChemometricAO,
  title={Chemometric Analysis of Ligand Receptor Complementarity: Identifying Complementary Ligands Based on Receptor Information (CoLiBRI)},
  author={Scott Oloff and Shuxing Zhang and Nagamani Sukumar and Curt M. Breneman and Alexander Tropsha},
  journal={Journal of chemical information and modeling},
  year={2006},
  volume={46 2},
  pages={844-51}
}
We have developed a novel structure-based chemoinformatics approach to search for Complimentary Ligands Based on Receptor Information (CoLiBRI). CoLiBRI is based on the representation of both receptor binding sites and their respective ligands in a space of universal chemical descriptors. The binding site atoms involved in the interaction with ligands are identified by the means of a computational geometry technique known as Delaunay tessellation as applied to X-ray characterized ligand… CONTINUE READING
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