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Post-processing

This category contains 8 nodes.

Embrace Minimization

Multi-Ligand Bimolecular Association with Energetics (eMBrAcE)

Glide Ensemble Merge

Glide Ensemble Docking Merge postprocessing script

Glide Merge

Merge a set of sorted Glide pose files into a single sorted Glide pose file. This assumes that the input files have already been sorted.

Glide Sort Results

Pose-viewer data (mae format) are read in and the structures (CTs) in them are sorted by some score. New pose-viewer output can then be generated from the […]

Pose Entropy

Computes a modified docking score based on the number of poses within each energy well.

Pose Filter

Takes pose viewer input (receptor and ligands) and filters out poses that do not meet the user-specified requirements for interactions with the receptor.

Prime MM-GBSA

PRIME MM-GBSA

Strain Rescore

Calculates penalties for eccentric pose geometries.