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. 2021 Apr 15;6(16):11086–11094. doi: 10.1021/acsomega.1c01266

Table 5. Nonadditivity Analysis of the Five Datasets.

nonadditivity metrics BACE1 CCR5 DRD2 EGFR NR1H2
estimated uncertainty 0.55 0.28 0.10 0.48 0.58
% Cpds outside 95% CI 6.71 6.66 0.17 4.81 2.77
mispredictionsa 493 102 441 265 82
mispredictions with an outlierb 23 2 0 10 1
a

Number of total pairs whose similarity labels were wrongly predicted by the deep model SiameseCHEM.

b

Number of wrongly predicted pairs having at least one compound outside the 95% CI from the nonadditivity analysis.