Evaluating structural alerts for toxicity

Description
Some Percepta toxicity models use structural alerts (toxicophores) to flag potentially problematic substructures. These alerts are qualitative and should be interpreted alongside broader property and ADME predictions.

Solution

1. Run the relevant toxicity modules in Percepta for your compounds (e.g., , Acute Toxicity).
2. Review any structural alerts reported:
   • Note the substructure being flagged.
   • Read the associated explanation if provided.
3. Consider the broader context:
   • Is the alert well‑known and strongly associated with toxicity?
   • Do other ADME/Tox predictions support increased risk?
4. Use alerts to:
   • Prioritize compounds for further experimental safety testing.
   • Guide structural modifications aimed at removing or attenuating the alerting group.
5. Document design decisions that are influenced by structural alerts and validate them with experimental data where feasible.