Benchmark results

All benchmark data and results of the paper, including TargetDock-AI, are on Zenodo.

To reproduce a benchmark, go into its folder under benchmark/ and run main.py. The folders are astex, dockgen, pdbbind and posebuster:

cd benchmark/astex
python main.py

The published results were computed with PocketVina 0.1. To use its ligand preparation, set ligand_prep="legacy" in PocketVinaConfig.