(a) ROCAUC, (b) NEF10, and (c) FASR10 in Leave-One-Target-Out Cross Validation on PKIS1.

IBR methods were evaluated on 224 PKIS1 targets using standard VS metrics that reflect active retrieval: ROCAUC and NEF10. FASR10 was also evaluated to reflect the chemical diversity of the actives retrieved. All baseline outcomes are shown in S4 Table along with p-values from pairwise comparisons in S5 Table. *The only non-baseline IBR that fails to demonstrate statistical improvement (p α threshold from 0.05 to 0.0085.