Skip to main content
  • Poster presentation
  • Open access
  • Published:

Automatic docking of a small number of ligands into a large number of binding sites

Very fast docking programs [1] enable new applications. In predefined workflows we start with an SDFile, filter the structures by substructure queries, followed by PASS predictions [2]. The remaining few structures are docked into 100 binding sites chosen for predicting adverse effects. The results are good indicators if a lead compound should be considered risky.

References

  1. Thomsen R, Christensen MH, MolDock : A New Technique for High-Accuracy Molecular Docking. J Med Chem. 2006, 49: 3315-3321. 10.1021/jm051197e.

    Article  CAS  Google Scholar 

  2. Poroikov VV, Filimonov DA, Yu V, Lagunin AA, Kos A: Robustness of biological activity spectra predicting by computer program PASS for non-congeneric sets of chemical compounds. J Chem Inform Comput Sci. 2000, 40: 1349-1355. 10.1021/ci000383k.

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Alexander Kos.

Rights and permissions

Open Access This article is distributed under the terms of the Creative Commons Attribution 2.0 International License (https://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Reprints and permissions

About this article

Cite this article

Kos, A. Automatic docking of a small number of ligands into a large number of binding sites. J Cheminform 5 (Suppl 1), P5 (2013). https://doi.org/10.1186/1758-2946-5-S1-P5

Download citation

  • Published:

  • DOI: https://doi.org/10.1186/1758-2946-5-S1-P5

Keywords