Abstract
Combinatorial chemistry with two or more diversity points often leads to an immense number of theoretical products. It is sensible to select the reagents based on the desired properties of the products in the hope of maximizing the usefulness of the synthesized molecules. The presented tool enables the filtering of reagents such that any further reagent selection will form products matching the desired properties. Virtual combinatorial library leading to thousands of billions of products can be rapidly assessed. The publicly available software (http://glare.sourceforge.net) and key algorithmic elements are discussed.
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Acknowledgments
The author thanks Dr. Christopher Bayly from Merck Frosst Canada for his initial important contribution to GLARE and for a careful proofreading of this chapter.
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Truchon, JF. (2011). GLARE: A Tool for Product-Oriented Design of Combinatorial Libraries. In: Zhou, J. (eds) Chemical Library Design. Methods in Molecular Biology, vol 685. Humana Press. https://doi.org/10.1007/978-1-60761-931-4_17
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DOI: https://doi.org/10.1007/978-1-60761-931-4_17
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