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 calculationsDefault: Failed Output for GamePlan - Ligand Design with Water Analysis using SZMAP Output Dataset (dataset_out) : Output dataset of successful calculationsDefault: 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