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Virtual Screening

Pharmacelera
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The virtual screening module enables you to perform a virtual screening campaign.

Node details

Input ports
  1. Type: Table
    Molecule library
    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.
  2. Type: Table
    Reference molecules
    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
  1. Type: Table
    Ranking of molecules
    Table with the output molecules.
  2. Type: Table
    CSV ranking file
    Table with the PharmScreen csv file ranking.

Extension

The Virtual Screening node is part of this extension:

Related workflows & nodes

  1. Pharmacelera_Standard_VS
    Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen. - To run the work…
    pharmacelera > Public > Pharmacelera_Standard_VS
  2. Pharmacelera_VS_ROCcurve
    Workflow to perform 3D Ligand-Based Virtual Screening benchmark with PharmScreen. - To ru…
    pharmacelera > Public > Pharmacelera_VS_ROCcurve
  3. Pharmacelera_VS_ChEMBL_Search
    Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen and searching for …
    pharmacelera > Public > Pharmacelera_VS_ChEMBL_Search
  4. Pharmacelera_VS_MultiServer
    Workflow to run the 3D Ligand-Based Virtual Screening, with PharmScreen, remotely on a va…
    pharmacelera > Public > Pharmacelera_VS_MultiServer