SimBioSys Blog » Blog Archive » eHiTS 2009.1 is released

eHiTS 2009.1 is released

<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> <script src="http://feeds.feedburner.com/~s/SimbiosysBlog?i=http://www.simbiosys.com/blog/2009/11/27/ehits-20091-is-released/" type="text/javascript" charset="utf-8"></script> <p class="postmetadata alt"> <small> This entry was posted on Friday, November 27th, 2009 at 5:25 pm and is filed under <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>. 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