Just to add to this, the last thing that will be taken over by computers is tox testing. This is the last step that says "this drug is safe enough in primates to test in humans". It's the most complicated type of animal testing, because it is necessarily the interaction of every system in the body that could cause a tox issue.

So sure, we use modeling, and it's getting better, but it's not going to replace toxicology studies any time soon, unless every other human system is replicated in silico first.