This is a repository for a set of Jupyter notebooks to create a workflow for docking ligands to multiple protein receptors and analysing the results.
Dependencies:
- Jupyter
- ChimeraX (or Chimera, but we recommend the newer ChimeraX)
- AutoDock Vina
- Vina Split
- OpenBabel with Python bindings
- OpenDrugDiscovery
If you are using the prepared virtual machine, all the requirements are installed except ChimeraX.
To install ChimeraX, go to https://www.rbvi.ucsf.edu/chimerax/download.html and download the correct version for your operating system (you will need to click on other releases to find the linux version) and follow the instructions in the notes column on the website. This is for personal non-commercial use.
If results are published, please cite all of the software that you used. https://vina.scripps.edu/manual/#citation https://www.rbvi.ucsf.edu/chimerax/docs/credits.html