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Statistical molecular design: a tool to follow up hits from small-molecule screening.
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Umeå University, Faculty of Science and Technology, Department of Chemistry.
Umeå University, Faculty of Science and Technology, Department of Chemistry. Umeå University, Faculty of Medicine, Umeå Centre for Microbial Research (UCMR).
2014 (English)In: Methods in Molecular Biology, ISSN 1064-3745, E-ISSN 1940-6029, Vol. 1056, 169-188 p.Article in journal (Refereed) Published
Abstract [en]

In high-throughput screening (HTS) a robust assay is used to interrogate a large collection of small organic molecules in order to find compounds, hits, with a desired biological activity. The hits are then further explored by an iterative process where new compounds are designed, purchased, or synthesized, followed by an evaluation in one or more assays. Statistical molecular design (SMD) is a useful method to select a balanced, varied, and information-rich compound collection based on hits from HTS in order to create a foundation for development of optimized compounds with improved properties. In this chapter, we describe the use of SMD to explore a hit obtained from small-molecule screening.

Place, publisher, year, edition, pages
Springer, 2014. Vol. 1056, 169-188 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:umu:diva-85440DOI: 10.1007/978-1-62703-592-7_17PubMedID: 24306873OAI: oai:DiVA.org:umu-85440DiVA: diva2:693496
Available from: 2014-02-04 Created: 2014-02-04 Last updated: 2017-12-06Bibliographically approved

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Lindgren, Anders E GLarsson, AndreasLinusson, AnnaElofsson, Michael
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