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agentd-drug-discovery
维护者 FreedomIntelligence · 最近更新 2026年4月1日
AgentD autonomous drug discovery: target identification, hit finding, ADMET optimization.
原始来源
FreedomIntelligence/OpenClaw-Medical-Skills
https://github.com/FreedomIntelligence/OpenClaw-Medical-Skills/tree/main/skills/agentd-drug-discovery
- 维护者
- FreedomIntelligence
- 许可
- MIT
- 最近更新
- 2026年4月1日
技能摘要
来自 SKILL.md 的关键信息
核心说明
- description (10-20 chars)：Hypothesis foundry。
- keywords：ligand-design，SAR，ADMET，docking，ranking。
- measurable_outcome：Generate ≥10 candidate molecules (或 requested count) ，支持 SMILES，key properties，、 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 (或 requested count) ，支持 SMILES，key properties，、 rationales per run，all delivered within 15 minutes。
- target_protein，optional reference_compound，disease indication。
原始文档
SKILL.md 摘录
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.
适用场景
- Use agentd-drug-discovery ，用于 medicinal chemistry 、 drug-discovery work。
- Apply agentd-drug-discovery to compound，target，或 screening workflows。
不适用场景
- Do not rely on this catalog entry alone ，用于 installation 或 maintenance details。
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