Individual skill
chembl-database
Query the ChEMBL database for bioactive molecules, targets, bioactivities, and approved drugs; use this when you need to filter by physicochemical properties (e.g., MW, LogP), chemical structure (SMILES), or retrieve drug mechanism information.
scientific-skills/Evidence Insight/chembl-database/SKILL.md
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- bioinformatics Repository topic
- computational-biology Repository topic
- data-analysis Repository topic
- ai Repository topic
- biology Repository topic
- cancer-genomics Repository topic
- data-visualization Repository topic
- differential-expression Repository topic
- genomics Repository topic
- medical Repository topic
- data Derived category
- data-databases Derived category
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SKILL.mdcore · 5,215 bytesSKILL.mdcore · 5,215 bytesSKILL.mdcore · 5,215 byteschembl-database_audit_result_v1.jsonasset · 12,010 bytesreferences/api_reference.mddoc · 790 bytesscripts/query_chembl.pyruns · 1,946 bytes
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> **Source**: [https://github.com/aipoch/medical-research-skills](https://github.com/aipoch/medical-research-skills)
## When to Use
- Find candidate compounds by name or synonym (e.g., searching for “aspirin”) and retrieve their ChEMBL records.
- Filter molecules by physicochemical properties (e.g., molecular weight, LogP) to narrow down drug-like candidates.
- Look up targets (proteins/complexes) and connect them to ligands and known bioactivity measurements.
- Retrieve bioactivity data (e.g., IC50, Ki, EC50) for specific compound–target interactions to support SAR or benchmarking.
- Identify approved drugs and fetch mechanism-of-action information for target validation or competitive landscape analysis.
## Key Features
- Molecule search by preferred name and other metadata fields.
- Property-based filtering (e.g., MW, LogP) using ChEMBL API filter syntax.
- Structure-aware querying via SMILES (where supported by the API/client).