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ADMET properties calculated for the selected compounds by SWISS-ADME.

NIAID Data Ecosystem2026-05-02 收录

数据链接：

https://figshare.com/articles/dataset/ADMET_properties_calculated_for_the_selected_compounds_by_SWISS-ADME_/30004197 数据链接链接失效反馈

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资源简介：

ADMET properties calculated for the selected compounds by SWISS-ADME.

应用场景：

创建时间：

2025-08-28

ADMET预测

药物发现计算基准

Accurately predicting ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) properties early in drug development is essential for selecting compounds with optimal pharmacokinetics and

Figshare2024-04-07 更新70

ADMET properties for compounds as predicted by admetSAR server.

ADMET预测

化学物毒性预测

ADMET properties for compounds as predicted by admetSAR server.

NIAID Data Ecosystem20

ADMET-AI: A machine learning ADMET platform for evaluation of large-scale chemical libraries – Data and Models

ADMET预测

分子筛选

This repository contains data and models used in the following paper. Swanson, K., Walther, P., Leitz, J., Mukherjee, S., Wu, J. C., Shivnaraine, R. V., & Zou, J. ADMET-AI: A machine learning ADME

NIAID Data Ecosystem10

Different theoretical ADMET characters of the tested compounds.

ADMET预测

毒性评估

Different theoretical ADMET characters of the tested compounds.

Figshare2022-09-23 更新30

VIDraft/pxr-challenge-method

ADMET预测

PXR受体激动剂活性预测

这是一个用于孕烷X受体（PXR）激动剂活性预测的数据集，专注于计算药物发现中的分子性质预测任务。数据集包含总计7,039个分子，来源于OpenADMET PXR盲测挑战赛，具体包括：官方挑战训练数据（4,139个分子）、官方反筛选数据（2,647个分子）以及公开的第1阶段模拟集（253个分子）。数据以SMILES字符串形式提供，pEC50值作为目标变量，用于预测PXR活性。该数据集用于训练和评估X

Hugging Face2026-06-10 更新10

ADMET properties calculated for the selected compounds by SWISS-ADME.

资源简介：

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