DrugProps Calculate Qed
Calculate Quantitative Estimate of Drug-likeness (QED) score for a compound using the Bickerton et al. (2012) method. QED integrates 8 molecular descriptors (MW, AlogP, HBA, HBD, PSA, rotatable bonds, aromatic rings, structural alerts) into a single score from 0 (non-drug-like) to 1 (most drug-like). Median QED of approved oral drugs is ~0.49. High QED (≥0.67) = drug-like; Medium (0.34–0.67) = borderline; Low (<0.34) = non-drug-like. Use after DrugProps_lipinski_filter for a more nuanced drug-l…
Overview
Calculate Quantitative Estimate of Drug-likeness (QED) score for a compound using the Bickerton et al. (2012) method. QED integrates 8 molecular descriptors (MW, AlogP, HBA, HBD, PSA, rotatable bonds, aromatic rings, structural alerts) into a single score from 0 (non-drug-like) to 1 (most drug-like). Median QED of approved oral drugs is ~0.49. High QED (≥0.67) = drug-like; Medium (0.34–0.67) = borderline; Low (<0.34) = non-drug-like. Use after DrugProps_lipinski_filter for a more nuanced drug-likeness assessment.
Status
The most recent probe succeeded. Safe to call from the agent today.
- Last probed
- 1d ago
- Last success
- 1d ago
- Last latency
- 182ms
Schema
JSON Schema the agent (or your API call) must match.
{
"properties": {
"smiles": {
"description": "SMILES string of the molecule. Examples: 'CC(=O)Oc1ccccc1C(=O)O' (aspirin, QED~0.55), 'c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34' (pyrene, low QED).",
"type": "string"
}
},
"required": [
"smiles"
],
"type": "object"
}Examples (1)
Default DrugProps Calculate Qed call
{
"smiles": "CC(=O)Oc1ccccc1C(=O)O"
}Anonymous-safe example. Rate-limited; no sign-in required.
Identifiers
- Catalog ID
- tu_DrugProps_calculate_qed
- Tool name
- DrugProps_calculate_qed
- Added
- 2026-04-30 22:47Z
- Tags
- tooluniverse