drugbank-database - Access and Analyze DrugBank Database Drug Information
Programmatically access DrugBank data to query drug properties, interactions, targets, pathways, chemical structures, and pharmacology for drug discovery research.
Tags
Updated: 2026-06-30Capabilities
Typical Inputs
Typical Outputs
What this skill does
- Download and parse DrugBank XML data
- Search drugs by ID name CAS number
- Extract drug chemical properties and structures
- Retrieve pharmacology and ADME data
- Analyze drug-drug interactions and severity
- Build bidirectional interaction networks
- Extract drug targets enzymes transporters
- Map drugs to biological pathways
- Calculate molecular Tanimoto similarity
- Generate molecular fingerprints
- Perform substructure searches with SMARTS
- Predict oral absorption and BBB permeability
- Apply Lipinski Rule of Five
- Export drug datasets to DataFrames
Inputs
- DrugBank account credentials
- DrugBank database XML file
- Python environment with required packages
- RDKit cheminformatics library
- Query parameters (drug ID, name, CAS number)
Outputs
- Drug information datasets
- Drug-drug interaction analysis results
- Interaction network graphs
- Chemical property databases
- Molecular similarity matrices
- Target and pathway mapping results
- Exported DataFrames and CSV files
Requirements
- DrugBank account (free for academic use)
- Accepted DrugBank license agreement
- Python packages: drugbank-downloader, bioversions, lxml, pandas, rdkit, networkx, scikit-learn
- Internet connection for database download
- Environment variables or config files for credentials