ADMET Models
ADMET Models
List of AI models included in the Dryad Application
Model |
Category |
Description |
Method |
Accuracy |
LogS |
Basic physicochemical property |
The log of aqueous solubility value |
Random Forests |
0.860 |
LogD7.4 |
Basic physicochemical property |
The log of the n-octanol/water distribution coefficients at pH=7.4 |
Random Forests |
0.877 |
Caco2 |
Absorption |
Caco-2 cell permeability |
Random Forests |
0.845 |
PGPi |
Absorption |
The inhibitor of P-glycoprotein |
SVM |
0.848 |
PGPs |
Absorption |
The substrate of P-glycoprotein |
SVM |
0.824 |
HIA |
Absorption |
The human intestinal absorption |
Random Forests |
0.782 |
F (20%) |
Absorption |
The human oral bioavailability. (20%) |
Random Forests |
0.689 |
F (30%) |
Absorption |
The human oral bioavailability. (30%) |
Random Forests |
0.669 |
PPB |
Distribution |
The plasma protein binding |
Random Forests |
0.691 |
VD |
Distribution |
The volume of distribution |
Random Forests |
0.912 |
BBB |
Distribution |
The blood brain barrier |
SVM |
0.926 |
CYPIA2i |
Metabolism |
CYP 1A2-Inhibitor |
SVM |
0.849 |
CYPIA2s |
Metabolism |
CYP 1A2-substrate |
Random Forests |
0.702 |
CYP3A4i |
Metabolism |
CYP 3A4-Inhibitor |
SVM |
0.817 |
CYP3A4s |
Metabolism |
CYP 3A4-Substrate |
Random Forests |
0.757 |
CYP2C9i |
Metabolism |
CYP 2C9-Inhibitor |
SVM |
0.837 |
CYP2C9s |
Metabolism |
CYP 2C9-Substrate |
Random Forests |
0.728 |
CYP2CI9i |
Metabolism |
CYP 2C19-Inhibitor |
SVM |
0.822 |
CYP2C19s |
Metabolism |
CYP 2C19-Substrate |
Random Forests |
0.740 |
CYP2D6i |
Metabolism |
CYP 2D6-Inhibitor |
Random Forests |
0.793 |
CYP2D6s |
Metabolism |
CYP 2D6-Substrate |
Random Forests |
0.748 |
CL |
Excretion |
The clearance of a drug |
Random Forests |
0.877 |
T-HALF |
Excretion |
The half-life of a drug |
Random Forests |
0.897 |
hERG |
Toxicity |
The human ether-a-go-go related gene |
Random Forests |
0.844 |
H-HT |
Toxicity |
human hepatotoxicity |
Random Forests |
0.690 |
Ames |
Toxicity |
Ames test for mutagenicity |
Random Forests |
0.820 |
DILI |
Toxicity |
Drug-induced liver injury |
Random Forests |
0.840 |
FDAMDD |
Toxicity |
maximum recommended daily dose |
Random Forests |
0.832 |
SkinS |
Toxicity |
Skin Sensitivity |
Random Forests |
0.706 |
ROAT |
Toxicity |
Rat oral acute toxicity |
Random Forests |
0.998 |