Journal of Cheminformatics

Table 3 Correlation coefficients (CCs) between log₂IR and six performance metrics plus the average of nine metrics in Table 2 for all four classification algorithms

From: Structure–activity relationship-based chemical classification of highly imbalanced Tox21 datasets

Metrics	Algorithms
Metrics	RF	RUS	SMO	SMN
F₁ score	− 0.7217	− 0.7394	− 0.6941	− 0.9817
MCC	− 0.5778	− 0.6180	− 0.6419	− 0.9761
BA	− 0.6539	− 0.6274	− 0.6227	− 0.9461
AUPRC	− 0.7034	− 0.7148	− 0.8418	− 0.9628
AUROC	− 0.277	− 0.1589	− 0.3713	− 0.7417
SSG	0.7158	0.7072	0.7006	0.9195
Average	− 0.6536	− 0.8421	− 0.7725	− 0.9822

Insignificant CCs are highlighted in bold and are those whose absolute values are smaller than 0.5760, the critical value at α = 0.05 significance level for the degree of freedom df = 10 (i.e., n−2, where n = 12 assays)

Back to article page

ISSN: 1758-2946

Contact us

Submission enquiries: journalsubmissions@springernature.com