Figure 12.

Pair-level scores predicted whether quinones form at motifs that do not match structural alerts. Across the 718 training molecules, the cross-validated scores of all atom pairs that did not match any structural alert were extracted. Left, the ROC curve is displayed across all these atom pairs. The diagonal dashed line indicates baseline performance: 50% area under the ROC curve (AUC). Four example molecules are visualized. Top center, an antimalarial drug candidate.¹⁰³ Top right, a voltage-gated sodium channel inhibitor drug candidate.¹⁰⁴ Bottom center, an imiloxan metabolite.¹⁰⁵ Bottom right, a brimonidine metabolite.¹⁰⁶ The atoms of experimentally observed quinone forming pairs are circled. Scores (ranging from 0 to 0.92) are indicated by the colored shading, assigning each atom the probabilistic OR of all pair-level quinone formation scores including the atom.