Can I compute docking enrichment metrics with Schrödinger software?

Yes, you can calculate docking enrichment metrics with the script enrichment.py (Enrichment Calculator). This script is installed by default with Maestro, and is on the Scripts menu. A description of the metrics, options, and file formats can be obtained with the following command

$SCHRODINGER/run enrichment.py -doc

The script supports multiple input formats, but probably the most useful for docking results is a structure file (Maestro file). You must have a "screening results" file, which contains the docking results including the actives, and is sorted from the best score to the worst. You can sort the structures in the Project Table, for example, and then export them to a file. For Glide scores, the values should be ascending, and for similarity metrics (Phase and Canvas) the values should be descending. You must also have a file containing the actives, which can also be a structure file. (There are other formats that you can use for both files, which are described with the -doc option.)

To run the calculation, open the Enrichment Calculator, specify the screening results file, the actives file, and the number of decoys, then click Start.

Keywords: Glide, enrichment, metrics

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