autoligand
GUI to help set up, launch and analyze AutoDock dockings
Install
- All systems
-
curl cmd.cat/autoligand.sh
- Ubuntu
-
apt-get install autodocktools - Windows (WSL2)
-
sudo apt-get updatesudo apt-get install autodocktools - Raspbian
-
apt-get install autodocktools - Dockerfile
- dockerfile.run/autoligand
autodocktools
GUI to help set up, launch and analyze AutoDock dockings
This package is part of the mgltools set of Python libraries which provide an infrastructure for the analysis of protein structures and their docking of chemical compounds. AutoDock is a well established package for the automated screening of libraries of formal representation of chemical compounds that putatively bind to a particular protein at hand. This package provides a graphical user interface that is helping with the preparation of the protein for such analyses. The tool AutoLigand, which may help to constrain the location of the binding pocket for yet undescribed proteins, is accompanying the main executable 'runAdt'.