Database List

The Database List node creates references to LigandScout screening databases (ldb). The output table can be used as input for the "IScreen" and "Activity Profiling" nodes.

Options

Active Databases

Input Filename

Screening database (.ldb) that should be used as input for virtual screening or activity profiling. The molecules in this database will be treated as actives, which is relevant for the ROC Curve view and the activity profiling heat map view.

Decoy Databases

Input Filename

Screening database (.ldb) that should be used as input for virtual screening or activity profiling. The molecules in this database will be treated as decoys, which is relevant for the ROC Curve view and the activity profiling heat map view.

Remote Database

Overview

Remote databases are used for virtual screening and activity profiling on remote HPC clusters. This settings tab lists all remote .ldb databases of a connected LigandScout Server instance.

Add to Actives

Adds the selected remote databases to the list of active databases.

Add to Decoys

Adds the selected remote databases to the list of decoy databases.

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