Evaluate Docking Performance
Calculate receiver operating characteristic and enrichment factor curves.
Menu: Binding → Docking → Evaluate Docking
Guided tour: Launch in MolModa
This plugin analyzes the docking scores of both known-active and other (inactive or decoy) compounds to assess how well docking prioritizes the known actives.
Where to find it
Dialog
Parameters
| Parameter | Default | Description |
|---|---|---|
| Known-actives label… | active |
Label to identify compounds that are active (per experiment). The names of all actives must contain this text. |
| Others label… | other |
Label to identify other compounds (inactives or decoys). The names of all compounds that are not known actives must contain this text. |
| Labels are case insensitive | No | If checked, label case will be ignored. For example, the label "active" will match compounds with names containing "Active" and "ACTIVE". |