Post-processing

This category contains 8 nodes.

SourceEmbrace Minimization 

Multi-Ligand Bimolecular Association with Energetics (eMBrAcE)

SourceGlide Ensemble Merge 

Glide Ensemble Docking Merge postprocessing script

SourceGlide 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.

SourceGlide 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 […]

SourcePose Entropy 

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

SourcePose 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.

SourcePrime MM-GBSA 

PRIME MM-GBSA

SourceStrain Rescore 

Calculates penalties for eccentric pose geometries.