ChEMBL data sets

Figshare2021-12-06 更新2026-04-28 收录

药物发现

化学信息学

数据链接：

https://figshare.com/articles/dataset/ChEMBL_data_sets/17121986 数据链接链接失效反馈

官方服务：

资源简介：

The standardised ChEMBL data sets from publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder"

创建时间：

2021-12-06

Machine learning-based predictive models for identifying high active compounds against HIV-1 integrase

药物发现

机器学习

HIV-integrase is an important drug target because it catalyzes chromosomal integration of proviral DNA towards establishing latent infection. Computer-aided drug design has immensely contributed to id

DataCite Commons2022-05-18 更新120

MMGBSA-energy fractions.

药物发现

表观遗传靶点抑制剂

Cancer is a multifaceted disease driven by genetic mutations and epigenetic dysregulation. Among epigenetic modifiers, histone demethylases like KDM4C (lysine demethylase 4C) play a pivotal role in tu

Figshare2026-01-08 更新10

Compound 528411: 5-Methyloxazole

化学信息学

化合物数据管理

Chemical compound data from PubChem database. IUPAC Name: 5-methyl-1,3-oxazole. Molecular Formula: C4H5NO. Molecular Weight: 83.09. This dataset contains...

data.gov10

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

Substance 865372: MLS000083556

化学信息学

药物发现数据

Chemical substance data from PubChem database. This dataset contains comprehensive chemical information including structural data, physical properties, and biological...

data.gov10

ChEMBL data sets

资源简介：

相关数据集