The latest version of MOE® (2009.10) allows you to launch FlexX calculations from within MOE®. Chemical Computing group and BioSolveIT developed this interface in close collaboration.  Exploit MOE®s wealth of modeling functionality together with the fastest of the accurate docking engines in a convenient way.
As you may know, the latest version of FlexX is now an integrated part of LeadIT. If you have an older version of FlexX installed on your computer, we urge you to obtain LeadIT instead. Note that your FlexX-license also works for the version in LeadIT. In order to make LeadIT work with MOE®, please first use the two patch files. Simply
and unzip them to the MOE® directory tree into the folder
<your moe installation>/lib/svl/patch
(on windows use backslashes). If you must work with an older (stand alone) version of FlexX, you may skip the step above. In any case, please also follow the instructions below.
As a little convenience tool we prepared a package that is specifically useful to evaluate FlexX in MOE®. It guides your access to functionality and gives you a jump-start in using the interface. For example it ties in MOE®s novel protonate 3D functionality which is excellent in most cases as a default for the protein preparation. With just a few mouse-clicks FlexX will be launched to do the docking calculation. Results are reported back to the user as a MOE®-database table.
To conveniently use FlexX from within MOE®, simply
the convenience package and follow the instructions in the Readme of the package.
Note that you will need a separate MOE®-license from Chemical Computing Group, as well as a FlexX license which can be obtained here.
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