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. 2023 Aug 15;63(16):5035–5044. doi: 10.1021/acs.jcim.3c00554

Table 1. Prediction Performance for the RF Models Using Different Featuresa.

  molecular descriptor Morgan FP RDKit FP MACCSkeys
log loss 0.561±0.012 0.592 ± 0.012 0.610 ± 0.009 0.592 ± 0.010
Acc 0.722±0.016 0.684 ± 0.013 0.670 ± 0.026 0.687 ± 0.019
F1 score 0.761±0.015 0.738 ± 0.020 0.724 ± 0.026 0.738 ± 0.018
AUC-ROC 0.784±0.017 0.746 ± 0.017 0.724 ± 0.022 0.742 ± 0.012
a

The bold values represent the best scores. Prediction performance using the oral bioavailability test data set was reported in mean ± standard deviation.