Comprehensive identification of "druggable" protein ligand binding sites.

  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},
  volume={15 2},
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

From This Paper

Figures, tables, and topics from this paper.
49 Citations
30 References
Similar Papers


Publications citing this paper.
Showing 1-10 of 49 extracted citations


Publications referenced by this paper.
Showing 1-10 of 30 references

Similar Papers

Loading similar papers…