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User Inputs

  • PDB file of protein
  • Residue Name (reference ligand of interest within the input PDB) and Protein Chain (where the reference ligand is bound)
  • A CSV file containing SMILES of the ligands that the user wishes to assess for NCIs.

The residue name and protein chain are used to perform the docking of the ligands with the UniDock module.

MoleculeGEN Lift Filter Image

Figure 1: Inputs for LIFT Filter