GLARE: A tool for product-oriented design of combinatorial libraries.
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.
Truchon
Jean-François
JF
Chemical Modeling and Informatics, Merck Frosst Canada, Kirkland, QC, Canada. jeanfrancois_truchon@merck.com
D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D007202:Indicators and Reagents / Q000737:chemistry; D015203:Reproducibility of Results; D054852:Small Molecule Libraries / Q000138:chemical synthesis / Q000737:chemistry; D012984:Software
D007202:Indicators and Reagents; D054852:Small Molecule Libraries