Structural alerts

Structural alerts are widely accepted in chemical toxicology and regulatory decision support as a simple and transparent means to flag potential chemical hazards or group compounds into categories for read-across.

Currently, the following rule sets are taken into account: BMS, Dundee, Glaxo, Inpharmatica, LINT, MLSMR, PAINS, and SureChEMBL. In total, they contain 1,251 substructures in the SMARTS format . Presence of any of these substructures triggers a structural alert shown on the info panel; the substructure is highlighted.

See also:

• Cheminformatics

References:

• Alarms about structural alerts