Post-processing

This category contains 8 nodes.

IconEmbrace Minimization Source

Multi-Ligand Bimolecular Association with Energetics (eMBrAcE)

IconGlide Ensemble Merge Source

Glide Ensemble Docking Merge postprocessing script

IconGlide 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.

IconGlide 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 […]

IconPose Entropy Source

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

IconPose 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.

IconPrime MM-GBSA Source

PRIME MM-GBSA

IconStrain Rescore Source

Calculates penalties for eccentric pose geometries.