Lacuna + AutoDock Vina Docking

Find cryptic binding pockets that are invisible in a single static structure and then dock them using AutoDock Vina.

by Temple Compute

Run Lacuna + AutoDock Vina Docking on Horus

Lacuna + AutoDock Vina Docking

This workflow takes Lacuna (https://os.templecompute.com/library/lacuna-cryptic-pocket-discovery-d2087c) past pocket discovery and docks ligands into what it finds. Lacuna's top-ranked cryptic pocket becomes the docking box automatically. The workflow prepares the receptor and a ligand library, then runs one AutoDock Vina job per ligand, all in parallel. Adding ligands doesn't make a run take longer, so it fits naturally as a cluster array job.

Output: ranked binding poses and energy tables, plus an HTML report.

Example: apo KRAS(G12C) (PDB 4LDJ). Lacuna finds the switch-II pocket, which doesn't exist in the unbound structure, and the workflow docks a small demo library into it. The whole run takes a few minutes on a CPU.