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AG
agentd-drug-discovery
Maintainer FreedomIntelligence · Last updated April 1, 2026
AgentD autonomous drug discovery: target identification, hit finding, ADMET optimization.
Original source
FreedomIntelligence/OpenClaw-Medical-Skills
https://github.com/FreedomIntelligence/OpenClaw-Medical-Skills/tree/main/skills/agentd-drug-discovery
- Maintainer
- FreedomIntelligence
- License
- MIT
- Last updated
- April 1, 2026
Skill Snapshot
Key Details From SKILL.md
Key Notes
- 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.
- 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.
- target_protein, optional reference_compound, disease indication.
Source Doc
Excerpt From SKILL.md
Outputs
- Ranked candidate list with SMILES + property scores + novelty metrics.
- ADMET/toxicity alerts and SAR rationale per molecule.
- Reproducibility manifest (data source versions, model checkpoints).
Workflow
- Evidence retrieval: Mine literature + databases for known ligands and liabilities.
- Generate candidates: Run AgentD generative step (scaffold hopping/fragment growth) aligned to constraints.
- Score & filter: Apply Lipinski/QED/ADMET heuristics; include docking setup when requested.
- Rank & explain: Combine efficacy, developability, novelty; summarize SAR learnings.
- 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.
Use cases
- Use agentd-drug-discovery for medicinal chemistry and drug-discovery work.
- Apply agentd-drug-discovery to compound, target, or screening workflows.
Not for
- Do not rely on this catalog entry alone for installation or maintenance details.
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