GamePlan - Ligand Design with Water Analysis using SZMAPΒΆ

GamePlan - Ligand Design with Water Analysis using SZMAP is a tool for analyzing a bound, docked, or posed ligand along with the corresponding protein, to: (1) formulate hypotheses for ligand modifications to improve interactions; and (2) identify sites where water is stabilizing or destabilizing.

The minimal input into Gameplan is a dataset of 3D protein structures, and a second dataset of 3D ligands. If a dataset of OEDesignUnit is used as input, the same dataset can be used as input to the protein and the ligand fields.

Output from the Gameplan floe is a dataset containing the generated hypothesis.

Extra Required Parameters

  • Failed Dataset (dataset_out) : Output dataset of failed calculations
    Default: Failed Output for GamePlan - Ligand Design with Water Analysis using SZMAP
  • Output Dataset (dataset_out) : Output dataset of successful calculations
    Default: Output for GamePlan - Ligand Design with Water Analysis using SZMAP
  • Input Protein (data_source) : Dataset containing Protein or DU
  • Interactions Image (Field Type: String) : The name of the field that stores the 2D depiction in SVG image format.
    Default: Interactions
  • Delete Field (string) : The field on the input record to be deleted.
  • Input Ligands (data_source) : Dataset containing ligand or DU