{
  "schemaVersion": 1,
  "slug": "topu-lbvs",
  "name": "topu-lbvs",
  "description": "Benchmark ligand-based virtual screening against TopU-LBVS — 93 ChEMBL targets in 7 protein classes, property-matched hard decoys at a fixed 1:40 ratio, three protocols with seeded splits. Fetch the libraries and score EF@1%.",
  "category": "data",
  "version": "1.0.0",
  "author": "Heureka Labs",
  "license": "CC-BY-4.0",
  "tags": [
    "benchmark",
    "virtual-screening",
    "cheminformatics",
    "drug-discovery",
    "evaluation"
  ],
  "covers": [
    "ligand-based virtual screening",
    "lbvs",
    "virtual screening",
    "hard negatives",
    "decoys",
    "property-matched decoys",
    "chembl",
    "bioactivity",
    "enrichment factor",
    "drug discovery",
    "hit finding",
    "molecular property prediction",
    "ecfp4",
    "morgan fingerprint",
    "tanimoto",
    "graph neural network",
    "kinase",
    "gpcr",
    "nuclear receptor",
    "protease",
    "ion channel",
    "cytochrome p450",
    "egfr",
    "herg",
    "thrombin",
    "estrogen receptor",
    "acetylcholinesterase",
    "adenosine a2a",
    "small molecule",
    "scaffold split"
  ],
  "papers": [
    "doi:10.48550/arXiv.2609.29740"
  ],
  "access": [
    "open"
  ],
  "updatedAt": "2026-09-26T08:05:52-04:00",
  "source": {
    "repo": "heurekalabsco/heurekaskills",
    "commit": "87bef344c860de2523de46617b1f9e4d0a34c5ac",
    "path": "skills/topu-lbvs"
  },
  "checksum": "sha256:4de042f887b6e2e1fad00cdd3bf7dc13ec804e2248a9ff472cc4bdd11efdd720",
  "signals": null,
  "files": [
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      "path": "SKILL.md",
      "url": "https://heurekaskills.com/topu-lbvs/files/SKILL.md",
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}