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. 2023 Feb 3;36(2):188–201. doi: 10.1021/acs.chemrestox.2c00283

Table 4. Nested, 5-Fold Cross-Validation Statistics for Human and Eel Regression Models for AChE Inhibitiona.

Human: 3652 Compounds (1.06–11.22 −log M)
model MAE RMSE R2 MPD MGD
ADAR 0.96 1.17 0.42 0.24 0.04
BR 0.68 0.88 0.67 0.14 0.03
ENR 0.88 1.13 0.46 0.22 0.04
kNNR 0.53 0.75 0.76 0.10 0.02
RFR 0.55 0.75 0.76 0.10 0.02
SVR 0.50 0.67 0.81 0.08 0.02
XGBR 0.62 0.86 0.68 0.13 0.03
AttentiveFPb 0.55 0.58 0.74 0.10 0.03
Eel: 4930 Compounds (0.62–10.42 −log M)
model MAE RMSE R2 MPD MGD
ADAR 0.79 0.98 0.34 0.17 0.03
BR 0.57 0.75 0.61 0.10 0.02
ENR 0.73 0.92 0.42 0.15 0.03
kNNR 0.47 0.66 0.70 0.08 0.01
RFR 0.46 0.64 0.72 0.07 0.01
SVR 0.43 0.60 0.75 0.06 0.01
XGBR 0.53 0.75 0.61 0.10 0.02
AttentiveFPb 0.50 0.46 0.69 0.09 0.02
a

ADAR = AdaBoosted decision trees; BR = BayesianRidge; ENR = ElasticNet regression; kNNR = K-nearest neighbors regression; RFR = random forest regression; SVR = support vector regression; XBGR = XGBoost regression; R2 = coefficient of determination; MAE = mean of absolute value of errors; RMSE = root-mean-squared error; MPD = mean Poisson deviance; MGD = mean gamma deviance.

b

Statistics from 5-fold cross-validation