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 |
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.
Statistics from 5-fold cross-validation