Volume 3 Supplement 1

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

Open Access

Systematic computational SAR analysis

  • J Bajorath1
Chemistry Central Journal20093(Suppl 1):O2

DOI: 10.1186/1752-153X-3-S1-O2

Published: 05 June 2009

In medicinal chemistry, the exploration of structure-activity relationships (SARs) plays a fundamental role in hit-to-lead projects and lead optimization programs. Typically, SARs are explored on a case-by-case basis and comparative or large-scale SAR analyses are rarely reported.

We aim at a systematic computational exploration of global and local SAR characteristics of compound data sets. Only few attempts have been made thus far to qualitatively evaluate global SAR features, for example, through the introduction of Structure-Activity Similarity Maps [1] or 2D/3D Similarity Correlation Graphs [2]. In addition, global and local SAR characteristics have also been quantitatively assessed by means of the SAR [3] and SALI [4] function, respectively.

Here compound-based SARI scoring and annotated molecular network representations are introduced that make it possible to systematically relate global and local SAR features to each other and identify key compounds that are SAR determinants.

Authors’ Affiliations

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

References

  1. Shanmugasundaram V, Maggiora GM: 222nd ACS Natl Meeting. 2001, Abstract no.77.Google Scholar
  2. Peltason L, Bajorath J: Chem Biol. 2007, 14: 489-497. 10.1016/j.chembiol.2007.03.011.View ArticleGoogle Scholar
  3. Peltason L, Bajorath J: J Med Chem. 2007, 50: 5571-5578. 10.1021/jm0705713.View ArticleGoogle Scholar
  4. Guha R, Van Drie JH: J Chem Inf Model. 2008, 48: 646-658. 10.1021/ci7004093.View ArticleGoogle Scholar

Copyright

© Bajorath; licensee BioMed Central Ltd. 2009

This article is published under license to BioMed Central Ltd.