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  • Title: Biodiversity of small molecules--a new perspective in screening set selection.
    Author: Petrone PM, Wassermann AM, Lounkine E, Kutchukian P, Simms B, Jenkins J, Selzer P, Glick M.
    Journal: Drug Discov Today; 2013 Jul; 18(13-14):674-80. PubMed ID: 23454345.
    Abstract:
    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.
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