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cccskills
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agentd-drug-discovery

Use the AgentD workflow to mine evidence, design molecules, and rank candidates with SAR plus ADMET annotations for early drug discovery tasks.

bg-szy/TOP-SKILLS
インストール方法を見る

含まれるファイル（4）

  • SKILL.md2.0 KB
  • agent_d.py3.7 KB
  • prompt.md2.5 KB
  • README.md2.6 KB

SKILL.md（原文）

インストールする前に、エージェントに与えられる指示の中身を確認できます。

<!-- # COPYRIGHT NOTICE # This file is part of the "Universal Biomedical Skills" project. # Copyright (c) 2026 MD BABU MIA, PhD <md.babu.mia@mssm.edu> # All Rights Reserved. # # This code is proprietary and confidential. # Unauthorized copying of this file, via any medium is strictly prohibited. # # Provenance: Authenticated by MD BABU MIA -->

At-a-Glance

  • description (10-20 chars): Hypothesis foundry
  • keywords: ligand-design, SAR, ADMET, docking, ranking
  • measurable_outcome: Generate ≥10 candidate molecules (or requested count) with SMILES, key properties, and rationales per run, all delivered within 15 minutes.

Inputs

  • target_protein, optional reference_compound, disease indication.
  • constraints dict (LogP, MW, TPSA, etc.) and num_candidates.

Outputs

  1. Ranked candidate list with SMILES + property scores + novelty metrics.
  2. ADMET/toxicity alerts and SAR rationale per molecule.
  3. Reproducibility manifest (data source versions, model checkpoints).

Workflow

  1. Evidence retrieval: Mine literature + databases for known ligands and liabilities.
  2. Generate candidates: Run AgentD generative step (scaffold hopping/fragment growth) aligned to constraints.
  3. Score & filter: Apply Lipinski/QED/ADMET heuristics; include docking setup when requested.
  4. Rank & explain: Combine efficacy, developability, novelty; summarize SAR learnings.
  5. Deliver outputs: Emit JSON/CSV plus narrative recommendations; mark as in silico.

Guardrails

  • Clearly state outputs are hypothetical and need wet-lab validation.
  • Flag PAINS/reactive motifs automatically.
  • Record data/model versions for audit trails.

References

  • Detailed parameter tables and dependencies listed in README.md.
<!-- AUTHOR_SIGNATURE: 9a7f3c2e-MD-BABU-MIA-2026-MSSM-SECURE -->

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