DrugProps pains filter

Description

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 scre...

Quick Install

Installation

pip install tooluniverse

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