SZYBKI - Single point MMPBSA

Category Paths

Follow one of these paths in the Orion user interface, to find the floe.

  • Product-based/SZYBKI

  • Solution-based/Small Molecule Lead-opt

  • Task-based/Ligand Posing & Analysis

  • Role-based/Computational Chemist


SZYBKI - Single Point MMPBSA calculates the MMPBSA score of a small molecule within a protein active site. A single point calculation is performed, and thus both the protein and ligand structures are kept intact during the calculation.

The minimal input into SZYBKI - Single Point MMPBSA is a design unit or a 3D protein structure, and a dataset of molecules in 3D format.

Promoted Parameters

Title in user interface (promoted name)


Input DU/Ligand (in): Dataset containing design units or ligands. For ligand inputs, a second dataset of a Design unit must also be provided.

  • Required

  • Type: data_source

Input Design Unit (init): (Optional) Dataset containing design unit for docked ligands. An entry in this field assumes that ligands from the other dataset to be used for calculation against protein from this DU.

  • Type: data_source


Output Dataset (out): Output dataset of successful calculations

  • Required

  • Type: dataset_out

  • Default: Output for SZYBKI - Single point MMPBSA

Failed Dataset (failed): Output dataset of failed calculations.

  • Required

  • Type: dataset_out

  • Default: Failed Output for SZYBKI - Single point MMPBSA