Volume 3 Supplement 1

4th German Conference on Chemoinformatics: 22. CIC-Workshop

Open Access

Analysis of structure-selectivity relationships through single- or dual step selectivity searching using 2D molecular fingerprints

  • D Stumpfe1,
  • H Geppert1 and
  • J Bajorath1
Chemistry Central Journal20093(Suppl 1):P4

DOI: 10.1186/1752-153X-3-S1-P4

Published: 05 June 2009

The identification of small molecules displaying different selectivity patterns against a protein target is a prerequisite to interfere with functions of individual members of protein families [1]. For computational methods it is more difficult to study selectivity than activity because selectivity analysis requires the evaluation of compounds binding to multiple targets [2].

We aim at the development of computational approaches for the study of structure-selectivity relationships and prediction of target-selective ligands. Therefore, we have designed 18 selectivity sets containing target-selective molecules and compounds that are comparably active against related targets (and thus non-selective). This compound collection of a total of 432 compounds focuses on eight targets belonging to four protein families and has enabled us to evaluate different in silico approaches to search for target-selective compounds [3].

The results further support previous findings that even low-complexity structure-based 2D fingerprints are capable of identifying compounds having different selectivity against closely related target proteins and revealed a preferred search strategy to enrich database selection sets with target-selective compounds [4][5].

Authors’ Affiliations

(1)
Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universtität Bonn

References

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Copyright

© Stumpfe et al; licensee BioMed Central Ltd. 2009

This article is published under license to BioMed Central Ltd.