DrugProps Pains Filter
Screen a compound for PAINS (Pan-Assay Interference Compounds), Brenk undesirable substructures, and NIH alerts using RDKit FilterCatalog. PAINS compounds produce false positives in biochemical assays due to non-specific activity mechanisms (rhodanines, quinones, catechols, etc.). Brenk filter flags reactive/toxic groups (Michael acceptors, epoxides, nitroaromatics, etc.). Returns match details and remediation recommendations. Essential quality filter before committing to high-throughput screen…
Overview
Screen a compound for PAINS (Pan-Assay Interference Compounds), Brenk undesirable substructures, and NIH alerts using RDKit FilterCatalog. PAINS compounds produce false positives in biochemical assays due to non-specific activity mechanisms (rhodanines, quinones, catechols, etc.). Brenk filter flags reactive/toxic groups (Michael acceptors, epoxides, nitroaromatics, etc.). Returns match details and remediation recommendations. Essential quality filter before committing to high-throughput screening hits. Use before investing in hit validation.
Status
The most recent probe succeeded. Safe to call from the agent today.
- Last probed
- 1d ago
- Last success
- 1d ago
- Last latency
- 97ms
Schema
JSON Schema the agent (or your API call) must match.
{
"properties": {
"smiles": {
"description": "SMILES string of the molecule to screen. Examples: 'O=C1CSC(=S)N1' (rhodanine PAINS), 'O=C1C=CC(=O)c2ccccc21' (quinone PAINS), 'CC(=O)Oc1ccccc1C(=O)O' (aspirin, clean).",
"type": "string"
}
},
"required": [
"smiles"
],
"type": "object"
}Examples (1)
Default DrugProps Pains Filter call
{
"smiles": "CC(=O)Oc1ccccc1C(=O)O"
}Anonymous-safe example. Rate-limited; no sign-in required.
Identifiers
- Catalog ID
- tu_DrugProps_pains_filter
- Tool name
- DrugProps_pains_filter
- Added
- 2026-04-30 22:47Z
- Tags
- tooluniverse