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eHiTS 2009.1 is released

Friday, November 27th, 2009

<meta content="OpenOffice.org 2.4 (Unix)" name="GENERATOR" /> <style type="text/css">  </style></p> <p style="margin-bottom: 0in">We are pleased to announce the release of 2009.1 docking and screening portfolio, which includes: <strong><a title="eHiTS" target="_blank" href="http://www.simbiosys.ca/ehits/">eHiTS,</a> </strong><strong>Tune, <a title="eHiTS Score" target="_blank" href="http://www.simbiosys.ca/ehits/ehits_score.html">Score</a> </strong>and<strong> <a title="LASSO" target="_blank" href="http://www.simbiosys.ca/ehits_lasso/index.html">LASSO</a> </strong>packages for the Intel and Cell platforms. This is an important bug-fix release that resolves instability issues, improves the accuracy of docking, and introduces several new features.</p> <p style="margin-bottom: 0in">One illustration of the progress is the Top Ranking and Closest Pose accuracy analysis on the Astex 85 [1, 2] test set (figures below) where 5-10% improvement can be observed in almost every category:</p> <p style="margin-bottom: 0in"> <div style="text-align: center"><img title="eHiTS 2009.1 TR progress on the Astex 85 diverse testset" alt="eHiTS 2009.1 TR progress on the Astex 85 diverse testset" src="http://www.simbiosys.ca/blog/images/eHiTS_TR_progress_on_Astex85-dataset.png" /></div> <p style="margin-bottom: 0in"> <div style="text-align: center"><img title="eHiTS 2009.1 CL progress on the Astex 85 diverse testset" alt="eHiTS 2009.1 CL progress on the Astex 85 diverse testset" src="http://www.simbiosys.ca/blog/images/eHiTS_CL_progress_on_Astex85-dataset.png" /></div> <p style="margin-bottom: 0in"><meta content="text/html; charset=utf-8" http-equiv="CONTENT-TYPE" /><title /><meta content="OpenOffice.org 2.4 (Unix)" name="GENERATOR" /> <style type="text/css">  </style></p> <p style="margin-bottom: 0in">Overall the improvement between 2009.0 and 2009.1 is 0.36 A (i.e. 17%) in top ranking averages, and 0.17 (i.e. 18%) is closest average RMSD values.</p> <p style="margin-bottom: 0in"> <div style="text-align: center"><img title="eHiTS 2009.1 AVGs on the Astex 85 diverse testset" alt="eHiTS 2009.1 AVGs on the Astex 85 diverse testset" src="http://www.simbiosys.ca/blog/images/eHiTS_AVG_progress_on_Astex85-dataset.png" /></div> <p style="margin-bottom: 0in"><meta content="text/html; charset=utf-8" http-equiv="CONTENT-TYPE" /><title /><meta content="OpenOffice.org 2.4 (Unix)" name="GENERATOR" /> <style type="text/css">  </style></p> <p style="margin-bottom: 0in">For more detailed report on what is new in the package please see the release notes under the general docs pages: <a target="_blank" title="SimBioSys Products Documentation" href="http://www.simbiosys.ca/docs/">http://www.simbiosys.ca/docs/</a></p> <p style="margin-bottom: 0in"><strong><em>References:</em></strong></p> <p style="margin-bottom: 0in"> <div align="left">Ref 1: Hartshorn, M.J.; Verdonk, M.L.; Chessari, G.; Brewerton, S.C.W.; Mooij, T. M.; Mortenson, P. N.; Murray, C. W. Diverse, High-Quality Test Set for the Validation of Protein-Ligand Docking Performance.</div> <div align="left">J. Med. Chem. 2007, <strong>50</strong>, 726-741. <a title="Astex 85 test set publication" target="_blank" href="http://pubs.acs.org/doi/abs/10.1021/jm061277y"><strong>DOI: </strong>10.1021/jm061277y</a></div> <p align="left" style="margin-bottom: 0in">Ref 2: Astex diverse dataset<strong> </strong><a title="Astex Diverse Set download " target="_blank" href="http://www.ccdc.cam.ac.uk/products/life_sciences/gold/validation/astex_diverse/">http://www.ccdc.cam.ac.uk/products/life_sciences/gold/validation/astex_diverse/</a><br /> [<a target="_blank" title="Astex 85 test set download info" href="http://www.ccdc.cam.ac.uk/products/life_sciences/gold/validation/downloads/download.php4">http:/ / www.ccdc.cam.ac.uk/ products/ life_sciences/ gold/ validation/ downloads/ download.php4</a>] </p> </div> <p class="postmetadata">Posted in <a href="http://www.simbiosys.com/blog/category/software-products/" title="View all posts in Software products" rel="category tag">Software products</a>, <a href="http://www.simbiosys.com/blog/category/news/" title="View all posts in News" rel="category tag">News</a>, <a href="http://www.simbiosys.com/blog/category/science/" title="View all posts in Science" rel="category tag">Science</a> | <a href="http://www.simbiosys.com/blog/2009/11/27/ehits-20091-is-released/#respond" title="Comment on eHiTS 2009.1 is released">No Comments »</a></p> </div> <div class="post"> <h3 id="post-83"><a href="http://www.simbiosys.com/blog/2009/11/24/useful-scripts-available-as-free-download-on-the-simbiosys-website/" rel="bookmark" title="Permanent Link to Useful scripts available as free download on the SimBioSys website">Useful scripts available as free download on the SimBioSys website</a></h3> <small>Tuesday, November 24th, 2009</small> <div class="entry"> <p>We recently posted on the CCL (Computational Chemistry List, see link <a title="CCL posting by Aniko Simon, on Nov 3rd 2009" target="_blank" href="http://www.ccl.net/chemistry/resources/messages/2009/11/03.003-dir/index.html">here</a>), that there are some useful scripts for the molecular modelling Linux / Unix community available for free on our website. Some of these are specific for eHiTS users, some are more general-purpose. They are all available free of charge here: <a target="_blank" href="http://www.simbiosys.ca/download/scripts/index.html">http://www.simbiosys.ca/download/scripts/index.html</a></p> <p>Bookmark the above site, as we’ll keep updating it with more and more scripts. </p> </div> <p class="postmetadata">Posted in <a href="http://www.simbiosys.com/blog/category/software-products/" title="View all posts in Software products" rel="category tag">Software products</a>, <a href="http://www.simbiosys.com/blog/category/news/" title="View all posts in News" rel="category tag">News</a>, <a href="http://www.simbiosys.com/blog/category/technology/" title="View all posts in Technology" rel="category tag">Technology</a>, <a href="http://www.simbiosys.com/blog/category/science/tips-and-hints/" title="View all posts in tips and hints" rel="category tag">tips and hints</a> | <a href="http://www.simbiosys.com/blog/2009/11/24/useful-scripts-available-as-free-download-on-the-simbiosys-website/#respond" title="Comment on Useful scripts available as free download on the SimBioSys website">No Comments »</a></p> </div> <div class="post"> <h3 id="post-82"><a href="http://www.simbiosys.com/blog/2009/11/04/a-novel-bace-1-inhibitor-discovered-using-ehits/" rel="bookmark" title="Permanent Link to A novel BACE-1 inhibitor discovered using eHiTS">A novel BACE-1 inhibitor discovered using eHiTS</a></h3> <small>Wednesday, November 4th, 2009</small> <div class="entry"> <p>It always feels good, when your product is successful in the hands of the end users, even more so when it comes to scientific software, and drug discovery.</p> <p>A new article in Elsevier’s Bioorganic & Medicinal Chemistry Letters describes how researchers at the University of Leeds discovered novel non-peptide leads for β-secretase (BACE-1) - one of the key enzymes involved in the pathogenesis of Alzheimer’s disease, and a major target for drug discovery.<br /> It is particularly exciting for us to know that our tools may play an instrumental role in finding a cure for a disease that affects so many beloved people in our lives.</p> <p>The paper:</p> <div align="left">Discovery of novel non-peptide inhibitors of BACE-1 using virtual high-throughput screening</div> <div align="left">Bioorganic & Medicinal Chemistry Letters, Volume 19, Issue 23, 1 December 2009, Pages 6770-6774</div> <div align="left">N. Yi Mok, James Chadwick, Katherine A.B. Kellett, Nigel M. Hooper, A. Peter Johnson, Colin W.G. Fishwick</div> <div align="left"><a title="http://dx.doi.org/10.1016/j.bmcl.2009.09.103" target="_blank" href="http://dx.doi.org/10.1016/j.bmcl.2009.09.103">http://dx.doi.org/10.1016/j.bmcl.2009.09.103</a></div> <div align="left">See this and other case studies with eHiTS at the SimBioSys’ User Publication pages: <a target="_blank" title="Scientific Publications from the Users of SimBioSys Software" href="http://www.simbiosys.ca/science/user_pubs/index.html">http://www.simbiosys.ca/science/user_pubs/index.html</a></div> </div> <p class="postmetadata">Posted in <a href="http://www.simbiosys.com/blog/category/software-products/" title="View all posts in Software products" rel="category tag">Software products</a>, <a href="http://www.simbiosys.com/blog/category/news/" title="View all posts in News" rel="category tag">News</a>, <a href="http://www.simbiosys.com/blog/category/science/" title="View all posts in Science" rel="category tag">Science</a> | <a href="http://www.simbiosys.com/blog/2009/11/04/a-novel-bace-1-inhibitor-discovered-using-ehits/#respond" title="Comment on A novel BACE-1 inhibitor discovered using eHiTS">No Comments »</a></p> </div> <div class="navigation"> <div class="alignleft"></div> <div class="alignright"></div> </div> </div> <div id="sidebar"> <ul> <li> <a href="http://www.simbiosys.com"><img src="images/SimBioSysLogo_name_long.gif" width="200" ></a> </li> <li> <form method="get" id="searchform" action="http://www.simbiosys.com/blog/"> <div><input type="text" value="" name="s" id="s" /> <input type="submit" id="searchsubmit" value="Search" /> </div> </form> </li> <li> <form style="border:1px solid #ccc;padding:3px;text-align:center;" action="http://www.feedburner.com/fb/a/emailverify" method="post" target="popupwindow" onsubmit="window.open('http://www.feedburner.com/fb/a/emailverifySubmit?feedId=1550225', 'popupwindow', 'scrollbars=yes,width=550,height=520');return true"><p>Enter your email 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