PubChem Integration
Access 100M+ compounds for screening and SAR analysis
Overview
Omic's PubChem integration provides direct access to the world's largest free chemical database, enabling comprehensive compound screening, structure-activity relationship analysis, and property prediction workflows powered by AI.
Key Capabilities
- ✓Search 111M+ compounds by structure, name, or properties
- ✓Retrieve bioactivity data for 1.5M+ tested compounds
- ✓Access ADMET predictions and physicochemical properties
- ✓Perform similarity and substructure searches at scale
Data Flow
Technical Specifications
Input Formats
- • SMILES strings
- • InChI / InChIKey
- • PubChem CID
- • Chemical names (IUPAC, common)
- • SDF/MOL files
Available Data
- • 2D/3D molecular structures
- • Physicochemical properties
- • Bioactivity assay results
- • ADMET predictions
- • Patent and literature links
Example API Call
# Search PubChem and analyze compounds
from omic import PubChem
# Search by structure similarity
similar = PubChem.similarity_search(
smiles="CC(=O)Oc1ccccc1C(=O)O", # Aspirin
threshold=0.8,
max_results=100
)
# Get bioactivity data
for compound in similar:
activities = compound.get_bioactivities()
# Run SAR analysis with Omic AI
sar_results = omic.analyze_sar(
compounds=similar,
target="COX-2"
)Common Use Cases
Hit Expansion
Start with a known active compound and find structurally similar molecules with potentially improved properties using similarity search.
SAR Analysis
Aggregate bioactivity data across compound series to understand structure-activity relationships and guide lead optimization.
Property Filtering
Filter compounds by Lipinski's rules, predicted ADMET properties, or custom physicochemical criteria.
Prior Art Search
Check if similar compounds have been tested against your target using PubChem's extensive bioassay database.