EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor
-
Updated
Nov 27, 2019 - Python
EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor
LigGrep is a program for identifying docked poses that participate in user-specified receptor/ligand interactions. It evaluates each docked pose and outputs the names of the compounds with poses that pass all filters.
EleKit measures the similarity of electrostatic potentials between a small molecule and a protein.
Add a description, image, and links to the sbvs topic page so that developers can more easily learn about it.
To associate your repository with the sbvs topic, visit your repo's landing page and select "manage topics."