MOE® interfaces

FlexX/LeadIT in MOE®

The latest version of MOE® (2011.10) 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).

Note that you will need a separate MOE®-license from Chemical Computing Group, as well as a FlexX license which can be obtained here.

FTrees in MOE®

As a little convenience tool you may download here a package that allows you to use FTrees in your favorite modeling environment. Just select a molecule in MOE®s main window as a query and subsequently select a molecule-collection to compare to the query. With just a few mouse-clicks FTrees will be launched to do the similarity calculation. Results are reported back to the user as a MOE®-database table.

Exploit the power of ligand preparation from within MOE® together with the unique similarity assessment of FTrees in a convenient way.

To use FTrees from within MOE®, simply

  • Please make sure to install the latest patch for the MOL2-writer in MOE®, which can be obtained from CCG's SVL exchange.
  • Also note that you will need the latest FTrees-executable, which can be downloaded here.

Unpack and install the SVL script. Certainly, please read the documentation within the package for further details. Note that you will need a separate MOE®-license from Chemical Computing Group, as well as an FTrees license which can be obtained here.


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