From owner-chemistry@ccl.net Fri Jan 25 17:09:01 2008 From: "Aniko Simon aniko ~~ simbiosys.ca" To: CCL Subject: CCL: LASSO paper and SimBioSys blog Message-Id: <-36115-080125165541-13336-wkALTZx1620obpeaWUDH8Q%x%server.ccl.net> X-Original-From: "Aniko Simon" Date: Fri, 25 Jan 2008 16:55:38 -0500 Sent to CCL by: "Aniko Simon" [aniko/a\simbiosys.ca] SimBioSys would like to make two announcements: 1) Our publication regarding "LASSO-ligand activity by surface similarity order: a new tool for ligand based virtual screening" has just been published in the Journal of Computer-Aided Molecular Design and is available at this link: http://dx.doi.org/10.1007/s10822-007-9164-5. LASSO is a ligand-based similarity search tool that uses surface properties of known active molecules to build a model for screening large databases for molecules with similar properties. The tool is extremely fast and can screen a database of a million molecules in under 1 minute on a standard single CPU machine. LASSO is independent of the underlying 2D skeleton or the 3D conformation and has the ability to retrieve molecules with very different 2D scaffolds (chemotypes) without the need for a bioactive conformation. LASSO is the basis of exciting work presently underway with ChemSpider (www.chemspider.com). We have teamed up to provide the virtual screening results for 40 target families on the full ChemSpider Library, currently containing over 18 million molecules. Using the LASSO similarity search tool, SimBioSys has screened the ChemSpider database against all 40 target families from the Database of Useful Decoys (DUD) dataset. The work is discussed in a little more detail on their blog at http://www.chemspider.com/blog/announcing-the-chemspider-ligand-activity-project-partnering-with-simbiosys.html. We will also cover the developments at http://www.simbiosys.ca/lasso/publications.html 2) The SimBioSys blog is now online: http://www.simbiosys.ca/blog/. The purpose behind this blog has already been discussed in the opening blogpost (http://www.simbiosys.ca/blog/2008/01/09/welcome-hello-world-lets-begin-the-discussion/). We look forward to engaging scientists in active discussions on our blog and keeping everyone updated with our developments, specifically our work to utilize high performance computing for the purpose of accelerated docking (see the White Paper http://www.simbiosys.ca/science/white_papers/eHiTS_on_the_Cell.pdf) Best regards, Aniko Simon -- VP Business Development SimBioSys Inc. www.simbiosys.ca