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# ChEMBL Web Services API Reference
## Overview
ChEMBL is a manually curated database of bioactive molecules with drug-like properties maintained by the European Bioinformatics Institute (EBI). It contains information about compounds, targets, assays, bioactivity data, and approved drugs.
The ChEMBL database contains:
- Over 2 million compound records
- Over 1.4 million assay records
- Over 19 million activity values
- Information on 13,000+ drug targets
- Data on 16,000+ approved drugs and clinical candidates
## Python Client Installation
```bash
pip install chembl_webresource_client
```
## Key Resources and Endpoints
ChEMBL provides access to 30+ specialized endpoints:
### Core Data Types
- **molecule** - Compound structures, properties, and synonyms
- **target** - Protein and non-protein biological targets
- **activity** - Bioassay measurement results
- **assay** - Experimental assay details
- **drug** - Approved pharmaceutical information
- **mechanism** - Drug mechanism of action data
- **document** - Literature sources and references
- **cell_line** - Cell line information
- **tissue** - Tissue types
- **protein_class** - Protein classification
- **target_component** - Target component details
- **compound_structural_alert** - Structural alerts for toxicity
## Query Patterns and Filters
### Filter Operators
The API supports Django-style filter operators:
- `__exact` - Exact match
- `__iexact` - Case-insensitive exact match
- `__contains` - Contains substring
- `__icontains` - Case-insensitive contains
- `__startswith` - Starts with prefix
- `__endswith` - Ends with suffix
- `__gt` - Greater than
- `__gte` - Greater than or equal
- `__lt` - Less than
- `__lte` - Less than or equal
- `__range` - Value in range
- `__in` - Value in list
- `__isnull` - Is null/not null
- `__regex` - Regular expression match
- `__search` - Full text search
### Example Filter Queries
**Molecular weight filtering:**
```python
molecules.filter(molecule_properties__mw_freebase__lte=300)
```
**Name pattern matching:**
```python
molecules.filter(pref_name__endswith='nib')
```
**Multiple conditions:**
```python
molecules.filter(
molecule_properties__mw_freebase__lte=300,
pref_name__endswith='nib'
)
```
## Chemical Structure Searches
### Substructure Search
Search for compounds containing a specific substructure using SMILES:
```python
from chembl_webresource_client.new_client import new_client
similarity = new_client.similarity
results = similarity.filter(smiles='CC(=O)Oc1ccccc1C(=O)O', similarity=70)
```
### Similarity Search
Find compounds similar to a query structure:
```python
similarity = new_client.similarity
results = similarity.filter(smiles='CC(=O)Oc1ccccc1C(=O)O', similarity=85)
```
## Common Data Retrieval Patterns
### Get Molecule by ChEMBL ID
```python
molecule = new_client.molecule.get('CHEMBL25')
```
### Get Target Information
```python
target = new_client.target.get('CHEMBL240')
```
### Get Activity Data
```python
activities = new_client.activity.filter(
target_chembl_id='CHEMBL240',
standard_type='IC50',
standard_value__lte=100
)
```
### Get Drug Information
```python
drug = new_client.drug.get('CHEMBL1234')
```
## Response Formats
The API supports multiple response formats:
- JSON (default)
- XML
- YAML
## Caching and Performance
The Python client automatically caches results locally:
- **Default cache duration**: 24 hours
- **Cache location**: Local file system
- **Lazy evaluation**: Queries execute only when data is accessed
### Configuration Settings
```python
from chembl_webresource_client.settings import Settings
# Disable caching
Settings.Instance().CACHING = False
# Adjust cache expiration (in seconds)
Settings.Instance().CACHE_EXPIRE = 86400 # 24 hours
# Set timeout
Settings.Instance().TIMEOUT = 30
# Set retries
Settings.Instance().TOTAL_RETRIES = 3
```
## Molecular Properties
Common molecular properties available:
- `mw_freebase` - Molecular weight
- `alogp` - Calculated LogP
- `hba` - Hydrogen bond acceptors
- `hbd` - Hydrogen bond donors
- `psa` - Polar surface area
- `rtb` - Rotatable bonds
- `ro3_pass` - Rule of 3 compliance
- `num_ro5_violations` - Lipinski rule of 5 violations
- `cx_most_apka` - Most acidic pKa
- `cx_most_bpka` - Most basic pKa
- `molecular_species` - Molecular species
- `full_mwt` - Full molecular weight
## Bioactivity Data Fields
Key bioactivity fields:
- `standard_type` - Activity type (IC50, Ki, Kd, EC50, etc.)
- `standard_value` - Numerical activity value
- `standard_units` - Units (nM, uM, etc.)
- `pchembl_value` - Normalized activity value (-log scale)
- `activity_comment` - Activity annotations
- `data_validity_comment` - Data validity flags
- `potential_duplicate` - Duplicate flag
## Target Information Fields
Target data includes:
- `target_chembl_id` - ChEMBL target identifier
- `pref_name` - Preferred target name
- `target_type` - Type (PROTEIN, ORGANISM, etc.)
- `organism` - Target organism
- `tax_id` - NCBI taxonomy ID
- `target_components` - Component details
## Advanced Query Examples
### Find Kinase Inhibitors
```python
# Get kinase targets
targets = new_client.target.filter(
target_type='SINGLE PROTEIN',
pref_name__icontains='kinase'
)
# Get activities for these targets
activities = new_client.activity.filter(
target_chembl_id__in=[t['target_chembl_id'] for t in targets],
standard_type='IC50',
standard_value__lte=100
)
```
### Retrieve Drug Mechanisms
```python
mechanisms = new_client.mechanism.filter(
molecule_chembl_id='CHEMBL25'
)
```
### Get Compound Bioactivities
```python
activities = new_client.activity.filter(
molecule_chembl_id='CHEMBL25',
pchembl_value__isnull=False
)
```
## Image Generation
ChEMBL can generate SVG images of molecular structures:
```python
from chembl_webresource_client.new_client import new_client
image = new_client.image
svg = image.get('CHEMBL25')
```
## Pagination
Results are paginated automatically. To iterate through all results:
```python
activities = new_client.activity.filter(target_chembl_id='CHEMBL240')
for activity in activities:
print(activity)
```
## Error Handling
Common errors:
- **404**: Resource not found
- **503**: Service temporarily unavailable
- **Timeout**: Request took too long
The client automatically retries failed requests based on `TOTAL_RETRIES` setting.
## Rate Limiting
ChEMBL has fair usage policies:
- Be respectful with query frequency
- Use caching to minimize repeated requests
- Consider bulk downloads for large datasets
## Additional Resources
- Official API documentation: https://www.ebi.ac.uk/chembl/api/data/docs
- Python client GitHub: https://github.com/chembl/chembl_webresource_client
- ChEMBL interface docs: https://chembl.gitbook.io/chembl-interface-documentation/
- Example notebooks: https://github.com/chembl/notebooks