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Physicochemical properties of synthesized compounds calculated by the SwissADME web server.

NIAID Data Ecosystem2026-05-02 收录

数据链接：

https://figshare.com/articles/dataset/Physicochemical_properties_of_synthesized_compounds_calculated_by_the_SwissADME_web_server_/29330333 数据链接链接失效反馈

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Physicochemical properties of synthesized compounds calculated by the SwissADME web server.

应用场景：

创建时间：

2025-06-16

药物发现

机器学习

MoleculeACE ChEMBL287 Ki数据集，源自ChEMBL数据库，经过MoleculeACE处理用于评估活性悬崖。该数据集的目标是预测分子对Sigma非阿片类细胞内受体的抑制常数(Ki)。数据集包含1328个样本，适用于回归任务，推荐使用activity_cliff方式进行数据拆分，并以均方根误差(RMSE)作为评估指标。

Hugging Face2025-10-15 更新110

BindingDB Entry 10506: P300/CBP HAT inhibitors

生物化学

药物发现

Small molecule binding data for protein Histone acetyltransferase p300, Uniprot Q09472

Mendeley Data2024-03-27 更新80

BindingDB Entry 50042639: Trimeric hemibastadin congener from the marine sponge Ianthella basta.

药物发现

生物化学

Small molecule binding data for protein AKT/p21CIP1, Aurora kinase B/Inner centromere protein, CDK2/Cyclin A/Cyclin A1, Casein Kinase II, Cyclin-Dependent Kinase 4 (CDK4), Ephrin type-B receptor 4 (Ep

Mendeley Data2024-03-27 更新50

Kamyar-zeinalipour/Protein-drug-pair-v2

药物发现

生物信息学

该数据集包含了化合物的化学信息（如化学文摘服务号（ChEMBL ID）、标准SMILES表示）、生物目标信息（如目标ChEMBL ID、首选名称）、生物序列信息（如生物体、蛋白质序列）等。数据集分为训练集和测试集，其中训练集包含了304,138个示例，测试集包含了10,782个示例。数据集的总体大小为468,177,230字节。

Hugging Face2024-12-26 更新90

Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and in - vitro evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor

药物发现

抗癌研究

A lysine-specific demethylase is an enzyme that selectively eliminates methyl groups from lysine residues. KDM5A, also known as JARID1A or RBP2, belongs to the KDM5 Jumonji histone demethylase subfami

DataCite Commons2025-11-12 更新70

Physicochemical properties of synthesized compounds calculated by the SwissADME web server.

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