We are pleased to announce the release of 2009.1 docking and screening portfolio, which includes: eHiTS, Tune, Score and LASSO 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.
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:
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.
For more detailed report on what is new in the package please see the release notes under the general docs pages: http://www.simbiosys.ca/docs/
Ref 2: Astex diverse dataset http://www.ccdc.cam.ac.uk/products/life_sciences/gold/validation/astex_diverse/
[http:/ / www.ccdc.cam.ac.uk/ products/ life_sciences/ gold/ validation/ downloads/ download.php4]