Node / Manipulator
Virtual Screening
Node details
Input ports
- Type: Data The molecule library to be screened.The way of selecting files is the same as for the input file described in the file preparation options and the preferred file type is SDF. It is also recommended to use a file with conformations generated for each molecule in order to take into account molecular flexibility.
- Type: Data The reference molecules to do the screening In this sport, you should select a file with all the molecules with known activity that you want to use. Crystal structures are preferred in case they are available and the file should not include many of them as simulation times will be increased significantly. The way of selecting files is the same as for the input file described in the file preparation options and the preferred file type is SDF.
Output ports
- Type: Data Table with the output molecules.
- Type: Data Table with the PharmScreen csv file ranking.
Related workflows & nodes
- Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen. - To run the workflow fill each option of the S…
- Workflow to perform 3D Ligand-Based Virtual Screening benchmark with PharmScreen. - To run the workflow fill each optio…
- Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen and searching for the results on the ChEMBL Data…
- Workflow to run the 3D Ligand-Based Virtual Screening, with PharmScreen, remotely on a variable number of machines. - T…
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