app/data/benchmarks/docking.json

{
  "category": "docking",
  "benchmarks": [
    {
      "name": "DOCKING_P53_APRIL_VINA_AFFINITY_BOUNDED",
      "category": "docking",
      "description": "Redocking a ligand to p53 DNA-binding domain must produce a finite binding affinity within a sane range.",
      "input": {
        "target": "P04637 DBD",
        "engine": "AutoDock Vina"
      },
      "section": "docking",
      "expected_output": {
        "affinity_kcal_mol_bounded": true
      },
      "tolerance": {
        "affinity_kcal_mol_bounded": 0
      },
      "ground_truth": "AutoDock Vina affinities for organic ligands are typically -4 to -12 kcal/mol.",
      "citation": "Trott O., Olson A.J. J. Comput. Chem. 2010 (AutoDock Vina).",
      "source": "AutoDock Vina",
      "stage": "curated",
      "difficulty": "medium",
      "version": 1
    }
  ]
}