Figure 2

Figure 2

Performance of the calibrated protocol on different datasets (see Supplementary Table S2). (A) Correlation: Predicted vs. measured activities on D-TRAINING (dots, blue: substrates, red: non-substrates); D-CAPPED (yellow triangles); and D-TEST (grey squares) datasets. (B) Binary distinction: ROC curves on D-TRAINING (magenta), D-EXTENDED (cyan) and D-HPLC (brown). (C) Performance of protocol on D-HPLC, a dataset measured using HPLC (from Kutil et al.³). In (A) and (C), a dashed horizontal line denotes the cutoff dividing measured substrates and non-substrates (k_cat/K_M=10⁴ M⁻¹ s⁻¹). Note the different scales in (A) and (C). The cutoffs dividing predicted substrates from not substrates are indicated as dotted vertical line for the loose cutoff (reweighted score: − 1105) and a dotted-dashed vertical line for the strict cutoff (reweighted score: − 1118).