GamePlan - Ligand Design with Water Analysis using SZMAP

Category Paths

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

  • Product-based/SZMAP

  • Role-based/Computational Chemist

  • Task-based/Ligand Posing & Analysis

  • Solution-based/Small Molecule Lead-opt/3D Similarity


GamePlan - Ligand Design with Water Analysis using SZMAP analyzes 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.

Promoted Parameters

Title in user interface (promoted name)

GamePlan settings

Number of orientations for SZMAP probe (num_orients): The maximum number of orientations for the SZMAP probe.

  • Type: integer

  • Default: 60