Largest virtual screen I’ve run so far: ~700M ZINC22 compounds against serotonin 5-HT2A
This is my biggest docking screen so far: roughly 700 million ZINC22 Carte Blanche compounds against the NBOMe-bound 5-HT2A receptor structure.
The point is not specifically to find NBOMe-like compounds. I’m using that structure because I don’t want to prematurely exclude larger 5-HT2A agonist chemotypes that might not fit well in a more compact receptor conformation.
This screenshot is just one machine’s output. I have 6 computers running in parallel, with each machine handling roughly 150 million ligands. Each chunk is about 500,000 ligands, so having this stage automated has been incredibly helpful. Otherwise, tracking, submitting, monitoring, and rerunning failed chunks at this scale would be painful.
Each machine is running a Ryzen 9 5950X, 128 GB RAM, and a 2 TB NVMe SSD. They also have RTX 3060 Ti GPUs, although for this workflow the GPU is basically unnecessary because the CPU is doing the docking work.
The machine shown here is at about 81% complete by PV chunks, with about 110.5 million ligands completed out of an estimated 135.9 million for this node.
This run started May 30, 2026, has been running for about 34.5 days, and this machine is projected to finish around July 12, so roughly 42–43 days total for this node.