Volume 5 Supplement 1

8th German Conference on Chemoinformatics: 26 CIC-Workshop

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: 22 March 2013

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

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

Copyright

© Kos; licensee BioMed Central Ltd. 2013

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