Abstract
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.
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Acknowledgment
This work was supported by the Swedish Research Council, the Swedish Foundation for Strategic Research, and the Knut and Alice Wallenberg Foundation.
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Lindgren, A.E.G., Larsson, A., Linusson, A., Elofsson, M. (2014). Statistical Molecular Design: A Tool to Follow Up Hits from Small-Molecule Screening. In: Hicks, G., Robert, S. (eds) Plant Chemical Genomics. Methods in Molecular Biology, vol 1056. Humana Press, Totowa, NJ. https://doi.org/10.1007/978-1-62703-592-7_17
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DOI: https://doi.org/10.1007/978-1-62703-592-7_17
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Publisher Name: Humana Press, Totowa, NJ
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