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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

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