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

Petrone, Paula and Wassermann, Anne and Lounkine, Eugen and Kutchukian, Peter and Simms, Ben and Jenkins, Jeremy and 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

Official URL: http://jbx.sagepub.com/

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.

Item Type: Article
Date Deposited: 27 May 2016 23:45
Last Modified: 06 Jul 2016 23:45
URI: https://oak.novartis.com/id/eprint/8902

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