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ChEMBL database access for bioactivity data and target search
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| name | chembl |
| description | ChEMBL database access for bioactivity data and target search |
ChEMBL is a large-scale bioactivity database maintained by EMBL-EBI. It contains binding, functional, and ADMET data for drug-like molecules against biological targets.
from chembl_webresource_client.new_client import new_client
molecule = new_client.molecule
activity = new_client.activity
target = new_client.target
results = target.search("cyclooxygenase-2")
for t in results:
print(t["target_chembl_id"], t["pref_name"], t["organism"])
acts = activity.filter(target_chembl_id="CHEMBL220", standard_type="IC50", pchembl_value__isnull=False)
for a in acts:
print(a["molecule_chembl_id"], a["pchembl_value"], a["canonical_smiles"])
mol = molecule.get("CHEMBL25") # aspirin
mol = molecule.filter(molecule_structures__canonical_smiles="CC(=O)Oc1ccccc1C(=O)O")
pchembl_value__isnull=False for comparable potency data.pip install chembl-webresource-client.