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