WeMol

使用

编号	405
名称	ADMET Prediction (v2)
封面
描述	基于机器学习的小分子ADMET性质预测模块，支持27种ADMET性质。
标签	Small Molecules ADMET Machine Learning Molecular Property Developability Virtual Screening
作者	WECOMPUT
发布时间	2024-11-28 00:00:00
参考文献

Dataset	Dataset Abbr.	ADMET Type	Dataset Type	Endpoints Description
Caco-2 (Cell Effective Permeability), Wang et al.	caco2	Absorption	Regression	logPapp
PAMPA Permeability, NCATS	pampa	Absorption	Binary classification	high permeability (1) or low-to-moderate permeability (0) in PAMPA assay
HIA (Human Intestinal Absorption), Hou et al.	hia	Absorption	Binary classification	good permeability (1) or poor permeability (0)
Pgp (P-glycoprotein) Inhibition, Broccatelli et al.	pgp	Absorption	Binary classification	inhibitor (1) or non-inhibitor (0)
Bioavailability, Ma et al.	bioavailability	Absorption	Binary classification	High (1) or low (0) bioavailability
Lipophilicity, AstraZeneca	lipophilicity	Absorption	Regression	octanol/water distribution coefficient (logD at pH 7.4)
Solubility, AqSolDB	solubility	Absorption	Regression	logS
Hydration Free Energy, FreeSolv	freesolv	Absorption	Regression	Hydration Free Energy (kcal/mol)
BBB (Blood-Brain Barrier), Martins et al.	bbbp	Distribution	Binary classification	High (1) or low (0) blood-brain barrier penetration
PPBR (Plasma Protein Binding Rate), AstraZeneca	ppbr	Distribution	Regression	Plasma Protein Binding Rate (0-100)
CYP P450 2C19 Inhibition, Veith et al.	cyp2c19_inhibition	Metabolism	Binary Classification	P450 2C19 inhibitor (1) or non-inhibitor (0)
CYP P450 2D6 Inhibition, Veith et al.	cyp2d6_inhibition	Metabolism	Binary Classification	P450 2D6 inhibitor (1) or non-inhibitor (0)
CYP P450 3A4 Inhibition, Veith et al.	cyp3a4_inhibition	Metabolism	Binary Classification	P450 3A4 inhibitor (1) or non-inhibitor (0)
CYP P450 1A2 Inhibition, Veith et al.	cyp1a2_inhibition	Metabolism	Binary Classification	P450 1A2 inhibitor (1) or non-inhibitor (0)
CYP P450 2C9 Inhibition, Veith et al.	cyp2c9_inhibition	Metabolism	Binary Classification	P450 2C9 inhibitor (1) or non-inhibitor (0)
CYP2C9 Substrate, Carbon-Mangels et al.	cyp2c9_substrate	Metabolism	Binary Classification	CYP2C9 substrate (1) or non-substrate (0)
CYP2D6 Substrate, Carbon-Mangels et al.	cyp2d6_substrate	Metabolism	Binary Classification	CYP2CD6 substrate (1) or non-substrate(0)
CYP3A4 Substrate, Carbon-Mangels et al.	cyp3a4_substrate	Metabolism	Binary Classification	CYP3A4 substrate (1) or non-substrate(0)
Microsome Clearance, AstraZeneca	clearance_microsome	Excretion	Regression	Microsome Clearance (CL)
Acute Toxicity LD50	ld50	Toxicity	Regression	Acute Toxicity LD50
hERG blockers	herg_blockers	Toxicity	Binary classification	hERG blockers (1) or non-blockers (0)
hERG Karim et al.	herg_karim	Toxicity	Binary classification	hERG blockers (1) or non-blockers (0)
Ames Mutagenicity	ames	Toxicity	Binary classification	high (1) or low (0) ames mutagenicity
DILI (Drug Induced Liver Injury)	dili	Toxicity	Binary classification	high (1) or low (0) drug induced liver injury
Skin Reaction	skin	Toxicity	Binary classification	high (1) or low (0) skin reaction
ClinTox	clintox	Toxicity	Binary classification	high (1) or low (0) ClinTox
Carcinogens	carcinogens	Toxicity	Binary classification	high (1) or low (0) Carcinogens

ADMET Prediction (v2)

ADMET Prediction (v2)

简介

参数说明

Small Molecules

Properties

Predicted Results

结果说明