PREDICTING MUTAGENICITY
(OUCL in cooperation with Imperial Cancer Research Fund)

Nitro-aromatic compounds

New structural alert

Examples: 188 regression-friendly and 42 unfriendly compounds

Background knowledge: bond and atom properties

ILP system applied: PROGOL

A new structural alert for
high mutagenicity discovered.

Better than regression on unfriendly set (88% vs 69%), comparable on regression-friendly set (88% vs 89%)