Table 1.
Summary of the latest computational models for predicting human oral bioavailability
| # | Authors | Model Type | Descriptors | Modeling Tools | Performance |
|---|---|---|---|---|---|
| 1 | Ma et al. | Classification | Cerius 2 descriptors | GA-GC-SVM | Ntrain = 690, Ntest = 76, for the test set: TP = 58, FN = 2, TN=7, FP =9, Rsuc = 86% |
| 2 | Imawaka et al. | Direct calculation | Animal pharmacokinetic data | Direct calculation, Vbβ estimated using Method 1a | N=61, AUE=15.0, RMSE=20.9 |
| 3 | Imawaka et al. | Direct calculation | Animal pharmacokinetic data | Direct calculation, Vbβ estimated using Method 1b | N=61, AUE=17.0, RMSE=23.2 |
| 4 | Imawaka et al. | Direct calculation | Animal pharmacokinetic data | Direct calculation, Vbβ estimated using Method 2 | N=28, AUE=10.7, RMSE=15.4 |
| 5 | Tian et al. | QSAR | Basic molecular properties and structural fingerprint | Genetic function approximation and multiple liner regression | N=996, R=0.79, qLOO=0.72, RMSE=22.3%, Rtest=0.71 RMSEtest=23.6% |
| 6 | Paixão, et al. | QSAR | In vitro Papp and Clint, etc. | Regression | N=49, RMSE=16% |
| 7 | Paixão, et al. | QSAR | In silico Papp, in vitro Clint, etc. | Regression | N=25, RMSE=19.8% |
| 8 | Paixão, et al. | QSAR | In vitro Papp, in silico Clint, etc. | Regression | N=22, RMSE=31.9% |
| 9 | Paixão, et al. | QSAR | In silico Papp and Clint, etc. | Regression | N=68, RMSE=34.6% |
| 10 | Ahmed, et al. | Classification | physiochemical and structural properties | logistic classifier | Ntrain = 969, Rsuc = 71% |
| 11 | Xu et al. | QSAR | Dragon descriptors | SVM-regression | Ntrain = 156, Ntest = 36, R2 = 0.8, Q2 = 0.72, RMSE = 31%, RMSEtest = 22% |
| 12 | Xu et al. | QSAR | Dragon descriptors | SVM-regression | Ntrain = 122, Ntest = 27, R2 = 0.75, Q2 = 0.63, RMSE = 28%, RMSEtest = 77% |
| 13 | Xu et al. | QSAR | Dragon descriptors | SVM-regression | Ntrain = 180, Ntest = 44, R2 = 0.78, Q2 = 0.80, RMSE = 36%, RMSEtest = 36% |
| 14 | Xu et al. | QSAR | Dragon descriptors | SVM-regression | Ntrain = 197, Ntest = 43, R2 = 0.69, Q2 = 0.68, RMSE = 42%, RMSEtest = 46% |
| 15 | Olivares-Morales et al. | Classification | Rat oral bioavailability | Receiver operating characteristics | N=123, Rsuc=69 % |
| 16 | Olivares-Morales et al. | Classification | Dog oral bioavailability | Receiver operating characteristics (ROC) | N=126, Rsuc=75 % |
| 17 | Olivares-Morales et al. | Classification | NHP oral bioavailability | Receiver operating characteristics (ROC) | N=40, Rsuc=90 % |