it is one of the most fascinating sectors of the pharmaceutical industry. I had the pleasure of working practically at the beginning, studying "conformational analysis of small molecules"
it's really expensive right now since you need "a lot of GPU". Moreover it requires a lot of time for simulations (and maybe you are just evaluating few nanoseconds ...)

Probably OT, among other things these arguments have pushed some to "fantasize" further by hypothesizing that technically even our entire universe could simply be a simulation below a couple of reference (one in Italian language).

https://en.wikipedia.org/wiki/Simulation_hypothesis
https://www.wired.it/article/matrix-universo-simulazione-nuova-teoria-fisica-infodinamica/