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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. 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: