Figure 1. Schematic diagram of the Hybrid Neural Network (HNN) consisting of Convolutional Neural Network (CNN) and Feed-Forward Neural Network (FFNN). L, length of the SMILES string; M; N, number of filters (possibly different at each layer).
Figure 1. Schematic diagram of the Hybrid Neural Network (HNN) consisting of Convolutional Neural Network (CNN) and Feed-Forward Neural Network (FFNN). L, length of the SMILES string; M; N, number of filters (possibly different at each layer).
Figure 2. The overall flowchart of the HNN-Tox toxicity prediction processes with detailed data preparation for each data source is indicated (see Methods section for details).
Figure 2. The overall flowchart of the HNN-Tox toxicity prediction processes with detailed data preparation for each data source is indicated (see Methods section for details).
Figure 3. (A) Accuracy, (B) AUC, (C) sensitivity, and (D) specificity for the ChemIDplus oral data as predicted by HNN, RF, Bagging, AdaBoost, and the Ensemble methods with additional descriptors from ADMETlab and Canvas.
Figure 3. (A) Accuracy, (B) AUC, (C) sensitivity, and (D) specificity for the ChemIDplus oral data as predicted by HNN, RF, Bagging, AdaBoost, and the Ensemble methods with additional descriptors from ADMETlab and Canvas.
Figure 4. (A) Accuracy, (B) AUC, (C) sensitivity, and (D) specificity for the ChemIDplus IP/IV/Sub/Oral data as given by HNN, RF, Bagging, AdaBoost, and the Ensemble methods.
Figure 4. (A) Accuracy, (B) AUC, (C) sensitivity, and (D) specificity for the ChemIDplus IP/IV/Sub/Oral data as given by HNN, RF, Bagging, AdaBoost, and the Ensemble methods.
Figure 5. Predicted accuracy of T3DB data obtained via oral route of exposure with cutoffs at (A) 250 mg/kg, (B) 500 mg/kg, (C) 750 mg/kg, and (D) 1000 mg/kg.
Figure 5. Predicted accuracy of T3DB data obtained via oral route of exposure with cutoffs at (A) 250 mg/kg, (B) 500 mg/kg, (C) 750 mg/kg, and (D) 1000 mg/kg.
Figure 6. The AUC for toxins LD50 data obtained via oral route of exposure with various cutoffs at (A) 250 mg/kg, (B) 500 mg/kg, (C) 750 mg/kg, and (D) 1000 mg/kg by HNN, RF, Bagging, AdaBoost, and the Ensemble methods.
Figure 6. The AUC for toxins LD50 data obtained via oral route of exposure with various cutoffs at (A) 250 mg/kg, (B) 500 mg/kg, (C) 750 mg/kg, and (D) 1000 mg/kg by HNN, RF, Bagging, AdaBoost, and the Ensemble methods.
Figure 7. Accuracy for the combined data (toxin data from T3DB + animal toxicity data from EPA) with cutoffs at (A) 250 mg/kg, (B) 500 mg/kg, (C) 750 mg/kg, and (D) 1000 mg/kg by HNN, RF, Bagging, AdaBoost, and the Ensemble methods.
Figure 7. Accuracy for the combined data (toxin data from T3DB + animal toxicity data from EPA) with cutoffs at (A) 250 mg/kg, (B) 500 mg/kg, (C) 750 mg/kg, and (D) 1000 mg/kg by HNN, RF, Bagging, AdaBoost, and the Ensemble methods.
Figure 8. AUC for the combined data (toxin data from T3DB + animal toxicity data from EPA) with cutoffs at (A) 250 mg/kg, (B) 500 mg/kg, (C) 750 mg/kg, and (D) 1000 mg/kg by HNN, RF, Bagging, AdaBoost, and the Ensemble methods.
Figure 8. AUC for the combined data (toxin data from T3DB + animal toxicity data from EPA) with cutoffs at (A) 250 mg/kg, (B) 500 mg/kg, (C) 750 mg/kg, and (D) 1000 mg/kg by HNN, RF, Bagging, AdaBoost, and the Ensemble methods.
Figure 9. Accuracy and AUC for the multiclass classification (A) toxins Oral data and (B) toxins oral data + Oversampling by HNN, RF, Bagging, AdaBoost, and the Ensemble method.
Figure 9. Accuracy and AUC for the multiclass classification (A) toxins Oral data and (B) toxins oral data + Oversampling by HNN, RF, Bagging, AdaBoost, and the Ensemble method.
Table 1. Accuracy % and AUC for the ChemIDplus oral data with 51 descriptors and 318 descriptors.
Table 1. Accuracy % and AUC for the ChemIDplus oral data with 51 descriptors and 318 descriptors.
No of DescriptorsHNN-ToxRFBagAdaAccuracy %31884.9684.8485.6282.53 5184.1182.0782.0576.24AUC3180.8970.9010.9020.862 510.8870.8650.8610.765Table 2. Accuracy and AUC of Tox21 challenge data with 801 descriptors and SMILES for 12 different assays.
Table 2. Accuracy and AUC of Tox21 challenge data with 801 descriptors and SMILES for 12 different assays.
AhRARAREAR-LBDAromataseATAD5ERER-LBDHSEMMPP53PPAR-GammaAccuracyHNN-Tox89.197.883.298.292.493.790.896.796.689.693.194.7RF90.497.983.598.392.893.991.997.196.590.593.394.7Bag89.897.983.198.492.894.691.096.496.891.193.394.7Ensemble90.397.983.698.492.893.991.297.196.690.793.494.7AUCHNN0.8860.7830.7750.7560.7690.7820.7510.7410.7740.9170.8280.733RF0.8950.7180.7680.7090.7720.7590.7690.7570.7670.9190.7840.699Bag0.8970.7410.7590.7180.7610.7490.7510.7660.7760.9080.7650.711Ensemble0.9050.7670.7860.7200.7880.7810.7670.7810.7920.9280.8010.730DeepTox0.9280.8070.8400.8790.8340.7930.8100.8140.8650.9420.8620.861
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