Chemical similarity scores among all drug-pairs

Name: Chemical similarity scores among all drug-pairs
Creator: Vafaee Lab
Published: 2020-03-09T00:00:00+08:00

Figshare2020-03-09 更新2026-04-08 收录

药物相似性

药物发现

数据链接：

https://figshare.com/articles/Chemical_similarity_scores_among_all_drug-pairs/11948910/2 数据链接链接失效反馈

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资源简介：

Pair-wise chemical similarity scores among all small-molecule drugs in Drugbank database

提供机构：

Vafaee Lab

创建时间：

2020-03-09

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

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

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

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a in complex with MAP kinase p38-alpha

蛋白质结构

药物发现

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a in complex with MAP kinase p38-alpha Descriptor: 2-(4-aminophenyl)benzoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Au

Protein Data Bank Japan2026-02-18 更新40

Chemical similarity scores among all drug-pairs

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