CCL: GLARE: a free software for combinatorial library design

 Sent to CCL by: "Jean-Francois  Truchon"
 [jeanfrancois_truchon..merck.com]
 Dear chemists,
 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.