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  • Poster presentation
  • Open Access

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

Journal of Cheminformatics20135 (Suppl 1) :P5

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

  • Published:

Keywords

  • Adverse Effect
  • Dock
  • Lead Compound
  • Docking Program
  • Automatic Docking

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.

Authors’ Affiliations

(1)
AKos GmbH, Steinen, D-79585, Germany

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.View ArticleGoogle 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.View ArticleGoogle Scholar

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