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.