Pose Entropy

Computes a modified docking score based on the number of poses within each energy well. Input poses should come from Glide, saving 100 poses per ligand. The criteria for duplicate pose elimination should be reduced to zero (in the Clustering section under Advanced options in the Output tab of the Glide Docking panel) in order to ensure a full sampling of each energy well.

Platform Limitations: Linux only

Backend implementation

Options

Column containing structure

Select column in the data input table containing the structures

Distance cutoff

Sets distance at which clustering operation will end.

Energy property

Determines which Glide energy property forms the basis for the entropy calculation. This must be one of the following: emodel (default), cvdw, gscore (GlideScore), dockingscore (Docking Score)

Use energies

Use the energies to determine the probability of occurrence for a given pose in a cluster. Note that Ruvinsky does not do this in his original work.

Output the top scoring pose for each ligand

Output the top scoring pose for each cluster of poses for each ligand instead of only the overall top scoring pose for each ligand

Views

Log output of pose_entropy.py

Log output of pose_entropy.py

Std out/err of pose_entropy.py

Std out/err of pose_entropy.py

Workflows

• No workflows found

Links

• No links available

Developers