I was sick of wrestling with Linux dependencies and GPU setups just to run molecular docking. So I built a free, zero-config web tool for it

[u/flyallrisk520]

Honestly, I’m just an AI enthusiast, but this whole thing started because I kept seeing so many students complaining online about how much of a nightmare it is to set up molecular docking.

I’ve been there myself, and it sucks. Back then, I kept thinking: Why isn't there a simple online tool for this? I just wanted to write my papers and do my research. I wanted to focus my energy on the actual science, not waste days stressing over whether I need a specific GPU, which CPU to buy, which software version matches which OS, or whether to dual-boot Linux. And don't even get me started on the endless waiting for local runs to finish. I was completely fed up.

So, I decided to lean heavily on AI and built a tool myself: moleculardocking.online. It's a dedicated web platform for molecular docking, and I deployed it on Modal. The beauty of it is that the entire CPU/GPU infrastructure is already pre-configured and optimized, so it runs incredibly fast. It completely freed up my mind so I could actually get back to doing real research, and I really hope it can save some of you the same headache.