I don't really think there's an analogy between radiosity simulations and drug discovery. Drug discovery will probably remain fairly ad-hoc and stochastic for some time.
And as the article says, >"There were a lot of models that we didn’t even try because we thought they were so bad,...”
With all the associated bullshit and snake oil and romanticizing of the "good old natty days" too, of course.
Big $$$ industry, at least until our brave future does away with voluntary reproduction altogether, being the reason people bother to exercise in the first place.
I do hope people choose a nice walk over color match games.