菜单
Query the DrugCentral drug pharmacology database. Use whenever the user asks about approved drug structures, drug targets, pharmacological actions, or wants to look up any entity (drug name, DrugCentral ID, CAS number, InChIKey) in DrugCentral.
用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
基于 SOC 职业分类
| name | drugcentral-query |
| description | Query the DrugCentral drug pharmacology database. Use whenever the user asks about approved drug structures, drug targets, pharmacological actions, or wants to look up any entity (drug name, DrugCentral ID, CAS number, InChIKey) in DrugCentral. |
Search local DrugCentral flat files by any entity. Auto-detects query type:
| Input Pattern | Detected As | Match Logic |
|---|---|---|
860 (numeric) | DrugCentral ID | exact on ID |
50-78-2 (NNN-NN-N) | CAS Number | exact on CAS_RN |
BSYNRYMUTXBXSQ or full key | InChIKey (prefix or full) | prefix match on InChIKey |
| anything else | free text | substring on INN (drug name) |
Download from https://drugcentral.org/download:
| File | Description | Required |
|---|---|---|
structures.smiles.tsv | SMILES, InChI, InChIKey, ID, INN, CAS_RN | Yes |
drug.target.interaction.tsv | Drug-target interaction profiles (gene, action, potency) | Recommended |
FDA+EMA+PMDA_Approved.csv | Approval status (ID, drug_name) | Optional |
Place files in DATA_DIR (default: resources_metadata/drug_knowledgebase/DrugCentral, or set env DRUGCENTRAL_DIR).
| Function | Input | Returns |
|---|---|---|
search(entity) | single entity string | dict with structures, targets, approved |
search_batch(entities) | list or comma-separated string | dict[str, dict] |
summarize(result, entity) | search result dict + label | compact text |
to_json(result) | search result dict | JSON string |
structures: ID, INN (drug name), CAS_RN, SMILES, InChI, InChIKey
targets (from DTI file): GENE, TARGET_NAME, TARGET_CLASS, ACTION_TYPE, ACT_VALUE, ACT_TYPE, ACT_UNIT, ACCESSION (UniProt), TDL, ORGANISM
approved: id, name, approved (bool)
from 18_DrugCentral import search, search_batch, summarize, to_json
# Single query — drug name
result = search("aspirin")
print(summarize(result))
# Single query — DrugCentral ID
result = search("860")
print(summarize(result))
# Single query — CAS number
result = search("50-78-2")
print(summarize(result))
# Batch query
results = search_batch(["metformin", "ibuprofen", "50-78-2"])
for entity, res in results.items():
print(summarize(res, entity))
# JSON export
print(to_json(result))
See if __name__ == "__main__" block in 18_DrugCentral.py for runnable examples covering: drug name, DrugCentral ID, CAS number, InChIKey prefix, batch search, and JSON output.
Query the DrugComb drug combination database for cancer cell-line synergy and sensitivity data. Use whenever the user asks about drug combinations, synergy scores (ZIP/Bliss/Loewe/HSA), combination sensitivity (CSS), or wants to look up how two drugs interact in a specific cancer cell line.
Query canonical DrugCombDB combination records. Use when the user asks about drug pairs, synergy values, or cell-line-specific combination evidence.
Query or inspect the FDA Orange Book - FDA-Approved Drug Products Listing resource for drug-centric tasks with emphasis on drug knowledgebase Use whenever Codex needs the calling pattern, downloadable entrypoint, or example query flow from this skill example script.
Query the RepurposeDrugs single-agent drug repurposing database. Use whenever the user asks about drug-disease repurposing associations, clinical trial phases for repurposed drugs, or wants to look up any entity (drug name, disease name, NCT ID) in RepurposeDrugs.
Query the Gene-Drug Knowledge Database (GDKD) for variant-specific gene–drug associations in oncology. Use when the user asks about cancer genomic biomarkers, drug sensitivity/resistance by gene or variant, targetable mutations, or clinical evidence for cancer therapeutics.
Query canonical TarKG drug-target triplets. Use when the user asks about drug-target interactions, relation labels, disease/pathway context, or quick lookups for drugs/targets in TarKG.