FPsim-GPU Panel
similarity, fingerprint
Search a selection of public databases for molecules that are similar to the input molecule.
To open this panel: click the Tasks button and browse to Ligand-Based Virtual Screening → FPsim-GPU.
- Overview
- Features
- Additional Resources
Overview of FPsim-GPU
This panel performs a search for similar molecules over several large databases using GPU technology. The search is based on Tanimoto similarity of Morgan fingerprints. The query is sent encrypted to a server where the search is run. A search of all the databases typically takes a fraction of a second; any time beyond that is due to transmission over the network.
FPsim-GPU Panel Features
- Sketcher
- Load from Workspace button
- Sync with Workspace option
- Databases menu
- Similarity cutoff text box
- Max results menu
- Results table
- Add N Structures to Project Table button
- Sketcher
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Sketch the target molecule for the search. See 2D Sketcher Panel for a description of the sketcher tools.
- Load from Workspace button
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Load the Workspace structure into the sketcher as the target molecule. You must have only one ligand structure in the Workspace for a search to be performed.
- Sync with Workspace option
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When the content of the Workspace changes, load the Workspace contents into the sketcher automatically. You must have only one ligand structure in the Workspace for a search to be performed.
The Load from Workspace button is disabled when you select this option.
- Databases menu
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Select the databases that you want to search. When you click on the menu, a pane opens in which you can select and deselect databases. The number of databases and the first few members are shown on the menu.
- Similarity cutoff text box
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Specify the minimum similarity (Tanimoto) for identifying a hit.
- Max results menu
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Select the maximum number of matches to the target molecule, from a list of values.
- Results table
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The 2D structure, molecule ID in each database where a hit was found, percent similarity (Tanimoto), and vendor(s) are reported in this table. The table is updated with a new set of results every time you make a change in the settings or the structure. You can select rows in the table to export the structures to the Project Table or to the sketcher, from the shortcut menu (right-click). Exporting more than one row to the sketcher is not useful, as only one target molecule can be searched at a time.
- Add N Structures to Project Table button
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Add all the results to the Project Table. N is the number of results in the table.