- Type: TableMolecule libraryThe 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: TableReference moleculesThe 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.
- Type: TableRanking of moleculesTable with the output molecules.
- Type: TableCSV ranking fileTable with the PharmScreen csv file ranking.
The Virtual Screening node is part of this extension:
Related workflows & nodes
Pharmacelera_Standard_VSWorkflow to perform 3D Ligand-Based Virtual Screening with PharmScreen. - To run the workflow fill each option of the S…pharmacelera > Public > Pharmacelera_Standard_VS
Pharmacelera_VS_ROCcurveWorkflow to perform 3D Ligand-Based Virtual Screening benchmark with PharmScreen. - To run the workflow fill each optio…pharmacelera > Public > Pharmacelera_VS_ROCcurve
Pharmacelera_VS_ChEMBL_SearchWorkflow to perform 3D Ligand-Based Virtual Screening with PharmScreen and searching for the results on the ChEMBL Data…pharmacelera > Public > Pharmacelera_VS_ChEMBL_Search
Pharmacelera_VS_MultiServerWorkflow to run the 3D Ligand-Based Virtual Screening, with PharmScreen, remotely on a variable number of machines. - T…pharmacelera > Public > Pharmacelera_VS_MultiServer
No known nodes available