The issue with Docker is that it doesn't support a GUI at all. Jupyter (and it's ilk) work for some needs, but I haven't found a good one that works for many of the (weird) libraries/applications that scientists use that need a GUI. My wife does IT for Physics/Astronomy and would loves something like Docker, but supports a GUI. There's an option of doing X-Windows trickery, but that's very fragile.
Any ideas?