GamePlan - Ligand Design with Water Analysis using SZMAP¶
Follow one of these paths in the Orion user interface, to find the floe.
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.
Title in user interface (promoted name)
Number of orientations for SZMAP probe (num_orients): The maximum number of orientations for the SZMAP probe.