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Biodiversity of small molecules – a new perspective in screening set selection

Petrone, Paula, Wassermann, Anne, Lounkine, Eugen, Kutchukian, Peter, Simms, Ben, Jenkins, Jeremy, Selzer, Paul and Glick, Meir (2013) Biodiversity of small molecules – a new perspective in screening set selection. Drug Discov Today, 18 (13-14). pp. 674-680. ISSN 13596446

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How is the 'diversity' of a compound set defined and how is the most appropriate compound subset identified for assay when screening the entire HTS deck is not an option? A common approach has so far been to cover as much of the chemical space as possible by screening a chemically diverse set of compounds. We show that, rather than chemical diversity, the biologic diversity of a compound library is an essential requirement for hit identification. We describe a simple and efficient approach for the design of a HTS library based on compound-target diversity. Biodiverse compound subsets outperform chemically diverse libraries regarding hit rate and the total number of unique chemical scaffolds present among hits. Specifically, by screening ∼19% of a HTS collection, we expect to discover ∼50-80% of all desired bioactive compounds.

Item Type: Article
Date Deposited: 27 May 2016 23:45
Last Modified: 06 Jul 2016 23:45


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