This category contains 8 nodes.
Multi-Ligand Bimolecular Association with Energetics (eMBrAcE)
Glide Ensemble Docking Merge postprocessing script
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.
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 […]
Computes a modified docking score based on the number of poses within each energy well.
Takes pose viewer input (receptor and ligands) and filters out poses that do not meet the user-specified requirements for interactions with the receptor.
Calculates penalties for eccentric pose geometries.