[staticassertion]

I still think it would be unnecessary to do anything more than what I described, but just at a larger scale. But not the scale of emulating a whole human being. For the most part you're going to be looking for "does this bind with X but not Y" and expanding your set of X and Y is what makes things safer.

I think you could get to human trials using just a computer if you had a sufficiently sized set of emulated X's and Y's.

[tsimionescu]

Well, if it binds with X, what prevents X+substance from binding with Y or Z?

[staticassertion]

Yeah you might want to add a few levels there for sure. But that's still a far cry from fully emulating the human body.

[tsimionescu]

Actually, as far as we know, you need to add just as many levels as there are different substances in the human body. Not to mention, things could form structures that are problematic from a mechanical point of view, not just chemical. For example, gout is caused by crystalline formations causing damage to articulations. If you had crysatline formations like those in the stomach or other cavernous or muscular organ, you might have no problem. But, in any bony organ they are extremely problematic. Similarly for sand in the kidneys vs intestines and many others.

The body is much more complex than a collection of proteins.