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NodeNode / Manipulator

Virtual Screening

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

Node details

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

Related workflows & nodes

  1. Pharmacelera_Standard_VS
    Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen. - To run the workflow fill each option of the S…
    pharmacelera > Public > Pharmacelera_Standard_VS
  2. Pharmacelera_VS_ROCcurve
    Workflow to perform 3D Ligand-Based Virtual Screening benchmark with PharmScreen. - To run the workflow fill each optio…
    pharmacelera > Public > Pharmacelera_VS_ROCcurve
  3. Pharmacelera_VS_ChEMBL_Search
    Workflow to perform 3D Ligand-Based Virtual Screening with PharmScreen and searching for the results on the ChEMBL Data…
    pharmacelera > Public > Pharmacelera_VS_ChEMBL_Search
  4. Pharmacelera_VS_MultiServer
    Workflow to run the 3D Ligand-Based Virtual Screening, with PharmScreen, remotely on a variable number of machines. - T…
    pharmacelera > Public > Pharmacelera_VS_MultiServer

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Extension

This node is part of the extension

Pharmacelera ExtensionsTrusted extension
Version 1.0.0
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