{
  "id": "lib-process:bioinformatics--molecular-docking",
  "_kind": "LibraryProcess",
  "_file": "generated-library/processes.yaml",
  "_cluster": "generated-library",
  "attributes": {
    "displayName": "molecular-docking",
    "description": "Molecular Docking and Virtual Screening - Computational docking of small molecules to\nprotein targets for drug discovery and lead optimization. Includes virtual screening of compound libraries.",
    "libraryPath": "library/specializations/domains/science/bioinformatics/molecular-docking.js",
    "specialization": "bioinformatics",
    "references": [
      "- AutoDock Vina: https://vina.scripps.edu/\n- GOLD: https://www.ccdc.cam.ac.uk/solutions/csd-discovery/components/gold/\n- Glide: https://www.schrodinger.com/products/glide\n- SwissADME: http://www.swissadme.ch/"
    ],
    "example": "const result = await orchestrate('specializations/domains/science/bioinformatics/molecular-docking', {\n  projectName: 'Drug Discovery Campaign',\n  proteinStructure: '/data/target.pdb',\n  ligands: ['/data/compound_library.sdf'],\n  dockingMethod: 'AutoDock-Vina'\n});",
    "usesAgents": [
      "general-purpose"
    ]
  },
  "outgoingEdges": [
    {
      "from": "lib-process:bioinformatics--molecular-docking",
      "to": "skill-area:data-analysis",
      "kind": "lib_requires_skill_area",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:bioinformatics--molecular-docking",
      "to": "skill-area:statistical-analysis",
      "kind": "lib_requires_skill_area",
      "attributes": {
        "weight": 0.7
      }
    },
    {
      "from": "lib-process:bioinformatics--molecular-docking",
      "to": "skill-area:python-data-pipelines",
      "kind": "lib_requires_skill_area",
      "attributes": {
        "weight": 0.5
      }
    },
    {
      "from": "lib-process:bioinformatics--molecular-docking",
      "to": "domain:bioinformatics",
      "kind": "lib_applies_to_domain",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:bioinformatics--molecular-docking",
      "to": "role:research-engineer",
      "kind": "lib_involves_role",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:bioinformatics--molecular-docking",
      "to": "role:biomedical-engineer",
      "kind": "lib_involves_role",
      "attributes": {
        "weight": 0.7
      }
    },
    {
      "from": "lib-process:bioinformatics--molecular-docking",
      "to": "workflow:experiment-design",
      "kind": "lib_implements_workflow",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:bioinformatics--molecular-docking",
      "to": "specialization:biomedical-informatics",
      "kind": "lib_belongs_to_specialization",
      "attributes": {
        "weight": 1
      }
    },
    {
      "from": "lib-process:bioinformatics--molecular-docking",
      "to": "specialization:bioinformatics",
      "kind": "lib_belongs_to_specialization",
      "attributes": {
        "weight": 0.9
      }
    }
  ],
  "incomingEdges": []
}