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. 2024 Jul 1;64(14):5492–5499. doi: 10.1021/acs.jcim.4c00485

Table 2. Pearson’s Correlation for Few-Shot Learning Methods and Tanimoto Similarity on the BindingDB Test Seta.

# context compounds 1 2 4 8
Tanimoto similarity –0.06 0.11 0.17 0.23
MolBERT + ANP 0.10 0.11 0.11 0.14
NGGP 0.05 0.11 0.15 0.20
MetaNet –0.02 –0.01 0.04 0.06
Meta-MGNN 0.20 0.20 0.21 0.23
MAML 0.22 0.22 0.23 0.24
MetaDTA 0.24 0.24 0.25 0.25
FS-CAP 0.27 0.28 0.29 0.32
a

Results are reported as the mean across all BindingDB targets of the Pearson’s r between predicted and ground-truth pActivity. We ran three replicate training runs with different random number seeds for the three best performing methods (MAML, MetaDTA, FS-CAP) and obtained standard deviations of at most 0.01.