GLARE: a free software for combinatorial library design
jf.tr...@gmail.com
As of January 2007, I posted a new and freely available software
called GLARE (Global Library Assessment of Reagents) on the
sourceforge.net website (http://glare.sourceforge.net). GLARE can be
really useful for those of you who design combinatorial libraries of
compounds since it can optimize list of commercially available
reagents leading to 10E12 or more products in a few seconds time
scale. Developed at Merck & Co, this software has been useful in real
pharmaceutical library designs, improving desired properties of the
products while reducing the time a chemist spends selecting the
reagents.
The algorithm behind GLARE has been published in: Journal of Chemical
Information and Modeling, 46 (4), 1536-1548, 2006. The use of GLARE
has lead to an interesting paper on the generality of single reagent
lists: Australian Journal of Chemistry, 59, 879-882, 2006. Finally,
Elsevier MDL has reviewed our work in an article in their magazine:
Molecular Connections Vol. 24 No. 4, 2006.
GLARE is filling a gap where chemists had to make very crude
approximations: pruning large lists of reagents (100-20000) by
inferring the properties of products (for instance the Lipinski rule
of five) they would make when combined with other dimensions of the
combinatorial set. This usually comes before the more refined
diversity optimization, which GLARE does not tackle directly.
The reason to make this software available is to help the community to
improve the process of library design, letting others to re-use the
hard work involved in the development of GLARE.
Sincerely,
Jean-Francois Truchon.