If your in silico work will involve only conventional molecular docking software on relatively small numbers of ligands, then not much computing power will be needed. However, if you also wanted to run compute-intensive tasks such as molecular dynamics simulations or protein structure prediction software, then you would need at least one high-end Nvidia GPU.

In my own molecular modeling work, I do various compute-intensive tasks. For this, I use desktop computers with fast multi-core CPUs, 32 to 256 GB of RAM, and somewhat high-end Nvidia GPUs (e.g., A6000). I also use Linux as my OS, as it is more adaptable and often faster than Mac OS or Windows.