From owner-chemistry ^at^ ccl.net Mon May 1 16:10:01 2017 From: "Nicolas Cheron nicolas.cheron.boulot+/-gmail.com" To: CCL Subject: CCL: Announcement: Release of OpenGrowth 1.0 Message-Id: <-52773-170501160807-27366-P7cz9bi6aJyZgsJGNef+sw[#]server.ccl.net> X-Original-From: "Nicolas Cheron" Date: Mon, 1 May 2017 16:08:06 -0400 Sent to CCL by: "Nicolas Cheron" [nicolas.cheron.boulot#gmail.com] Dear colleagues, We are very pleased to announce the official release of OpenGrowth 1.0. OpenGrowth is an open-source program that aims at finding de novo protein ligands. It automatically grows new molecules in the active site of proteins by connecting small organic fragments. The growth is biased to produce realistic molecules that have superior synthetic accessibilities and pharmacokinetic properties than randomly grown molecules. It is possible to grow molecules in several targets at the same time, as well as to grow molecules from a seed (for example a pre-identified binding fragment). All details can be found in the original publication: http://dx.doi.org/10.1021/acs.jmedchem.5b00886. OpenGrowth can be freely downloaded at the address: http://opengrowth.sourceforge.net/. Pre-compiled binary files for some Linux distributions are available in the package, together with the source code, the user manual and a user interface to prepare the needed files. The resources file (Resources_1.0.2.zip) must also be downloaded prior to use. For any questions, you can write at the address: opengrowth- discuss-,-lists.sourceforge.net. Sincerely, Nicolas Chron