From owner-chemistry&$at$&ccl.net Fri Feb 2 01:40:01 2007 From: "Jean-Francois Truchon jeanfrancois_truchon_+_merck.com" To: CCL Subject: CCL: GLARE: a free software for combinatorial library design Message-Id: <-33503-070202001059-24779-K40iFuXtNDW4kFKUxe5wmg^_^server.ccl.net> X-Original-From: "Jean-Francois Truchon" Date: Fri, 2 Feb 2007 00:10:56 -0500 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.