Volume 6 Supplement 1

9th German Conference on Chemoinformatics

Open Access

Go with the flow: de-orphaning focused combinatorial libraries

  • Michael Reutlinger1,
  • Tiago Rodrigues1,
  • Petra Schneider1 and
  • Gisbert Schneider1
Journal of Cheminformatics20146(Suppl 1):P49

https://doi.org/10.1186/1758-2946-6-S1-P49

Published: 11 March 2014

The fast pace of drug discovery programs, aided by high-throughput screening campaigns, often relies on the generation of combinatorial libraries to identify new chemical entities. The Ugi 4- and 3-component reactions in particular [1], have proven to be robust in producing both tool compounds and drugs [2, 3]. Here we report a high-throughput entry into the imidazopyridine scaffold, using a microfluidic-assisted synthesis setup, coupled to a target prediction tool to de-orphan a focused compound library with high success rate, and identify an innovative GPCR-inhibiting chemotype. Combinatorial compounds were correctly identified as ligand-efficient adenosine A1/2B, and adrenergic α1A/B inhibitors with K i values in the low micromolar range.

Authors’ Affiliations

(1)
Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH)

References

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Copyright

© Reutlinger et al; licensee Chemistry Central Ltd. 2014

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. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.