Comprehensive identification of "druggable" protein ligand binding sites.

@article{An2004ComprehensiveIO,
  title={Comprehensive identification of "druggable" protein ligand binding sites.},
  author={Jianghong An and Maxim Totrov and R. A. Abagyan},
  journal={Genome informatics. International Conference on Genome Informatics},
  year={2004},
  volume={15 2},
  pages={31-41}
}
We have developed a new computational algorithm for de novo identification of protein-ligand binding pockets and performed a large-scale validation of the algorithm on two systematically collected datasets from all crystallographic structures in the Protein Data Bank (PDB). This algorithm, called DrugSite, takes a three-dimensional protein structure as input and returns the location, volume and shape of the putative small molecule binding sites by using a physical potential and without any… CONTINUE READING

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