Post-processing

This category contains 8 nodes.

Embrace Minimization Source

Multi-Ligand Bimolecular Association with Energetics (eMBrAcE)

Glide Ensemble Merge Source

Glide Ensemble Docking Merge postprocessing script

Glide Merge Source

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 Source

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 Source

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

Pose Filter Source

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 Source

PRIME MM-GBSA

Strain Rescore Source

Calculates penalties for eccentric pose geometries.