- Oral presentation
- Open Access
Systematic computational SAR analysis
- J Bajorath1
© Bajorath; licensee BioMed Central Ltd. 2009
- Published: 05 June 2009
- Network Representation
- Similarity Correlation
- Molecular Network
- Optimization Program
- Lead Optimization
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  or 2D/3D Similarity Correlation Graphs . In addition, global and local SAR characteristics have also been quantitatively assessed by means of the SAR  and SALI  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.
- Shanmugasundaram V, Maggiora GM: 222nd ACS Natl Meeting. 2001, Abstract no.77.Google Scholar
- Peltason L, Bajorath J: Chem Biol. 2007, 14: 489-497. 10.1016/j.chembiol.2007.03.011.View ArticleGoogle Scholar
- Peltason L, Bajorath J: J Med Chem. 2007, 50: 5571-5578. 10.1021/jm0705713.View ArticleGoogle Scholar
- Guha R, Van Drie JH: J Chem Inf Model. 2008, 48: 646-658. 10.1021/ci7004093.View ArticleGoogle Scholar
This article is published under license to BioMed Central Ltd.