<p>Physicochemical parameters and drug-likeness of top compounds.</p>

NIAID Data Ecosystem2026-05-10 收录

数据链接：

https://figshare.com/articles/dataset/_p_Physicochemical_parameters_and_drug-likeness_of_top_compounds_p_/31447050 数据链接链接失效反馈

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资源简介：

Physicochemical parameters and drug-likeness of top compounds.

创建时间：

2026-03-02

scikit-fingerprints/MoleculeACE_chembl287_ki

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

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

Fragment-based Discovery of an apoE4 Stabilizer

药物发现

结构生物学

Fragment-based Discovery of an apoE4 Stabilizer Descriptor: 1-[5-chloro-4'-(2-hydroxypropan-2-yl)[1,1'-biphenyl]-3-yl]cyclobutane-1-carboximidamide, Apolipoprotein E Authors: Jakob, C.G, Qiu, W. Depos

Protein Data Bank Japan2023-10-11 更新30

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

Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-2,3-dihydro-1H-isoindol-1-one

蛋白质晶体

药物发现

Crystal Structure of Human Chymase in Complex with Fragment Inhibitor 6-chloro-2,3-dihydro-1H-isoindol-1-one Descriptor: 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-chloro-2,3-dihydro-1H-isoindol-1-on

Protein Data Bank Japan2024-11-20 更新30

<p>Physicochemical parameters and drug-likeness of top compounds.</p>

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