chembl-database

1# ChEMBL Database
2 
3## Overview
4 
5ChEMBL is a manually curated database of bioactive molecules maintained by the European Bioinformatics Institute (EBI), containing over 2 million compounds, 19 million bioactivity measurements, 13,000+ drug targets, and data on approved drugs and clinical candidates. Access and query this data programmatically using the ChEMBL Python client for drug discovery and medicinal chemistry research.
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7## When to Use This Skill
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9This skill should be used when:
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11- **Compound searches**: Finding molecules by name, structure, or properties
12- **Target information**: Retrieving data about proteins, enzymes, or biological targets
13- **Bioactivity data**: Querying IC50, Ki, EC50, or other activity measurements
14- **Drug information**: Looking up approved drugs, mechanisms, or indications
15- **Structure searches**: Performing similarity or substructure searches
16- **Cheminformatics**: Analyzing molecular properties and drug-likeness
17- **Target-ligand relationships**: Exploring compound-target interactions
18- **Drug discovery**: Identifying inhibitors, agonists, or bioactive molecules
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20## Installation and Setup
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22### Python Client
23 
24The ChEMBL Python client is required for programmatic access:
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26```bash
27uv pip install chembl_webresource_client
28```
29 
30### Basic Usage Pattern
31 
32```python
33from chembl_webresource_client.new_client import new_client
34 
35# Access different endpoints
36molecule = new_client.molecule
37target = new_client.target
38activity = new_client.activity
39…