Data-driven identification of structural alerts for mitigating the risk of drug-induced human liver injuries

The use of structural alerts has contributed to the identification of many compounds with potential toxicity issues in modern drug discovery. However, with a large number of structural alerts published to date without proper validation, application of these alerts may restrict the chemistry space and prevent discovery of valuable drugs. To mitigate this issue, we showed how to use statistical analyses to develop a small, robust, and broadly applicable set of structural alerts. Graphical abstractHepatotoxic-specific filters for flagging high risk compounds.