Go with the flow: de-orphaning focused combinatorial libraries

Journal of Cheminformatics, Mar 2014

Michael Reutlinger, Tiago Rodrigues, Petra Schneider, Gisbert Schneider

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Go with the flow: de-orphaning focused combinatorial libraries

1. Ugi M: Angew Chem Int Ed Go with the flow: de-orphaning focused combinatorial libraries Michael Reutlinger 0 Tiago Rodrigues 0 Petra Schneider 0 Gisbert Schneider 0 W. Jeffery Hurst, The Hershey Company. 0 Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH) , Zurich, 8093 , Switzerland The fast pace of drug discovery programs, aided by highthroughput 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 a1A/B inhibitors with Ki values in the low micromolar range. - Publish with ChemistryCentral and every scientist can read your work free of charge Open access provides opportunities to our colleagues in other parts of the globe, by allowing anyone to view the content free of charge. available free of charge to the entire scientific community peer reviewed and published immediately upon acceptance cited in PubMed and archived on PubMed Central yours you keep the copyright Submit your manuscript here: http://www.chemistrycentral.com/manuscript/


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Michael Reutlinger, Tiago Rodrigues, Petra Schneider, Gisbert Schneider. Go with the flow: de-orphaning focused combinatorial libraries, Journal of Cheminformatics, 2014, DOI: 10.1186/1758-2946-6-S1-P49