Drug prediction for novel ferroptosis-related genes (nFRGs).

NIAID Data Ecosystem2026-05-02 收录

铁死亡药物靶点预测

药物发现

数据链接：

https://figshare.com/articles/dataset/Drug_prediction_for_novel_ferroptosis-related_genes_nFRGs_/29240690 数据链接链接失效反馈

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资源简介：

Drug prediction for novel ferroptosis-related genes (nFRGs).

创建时间：

2025-06-04

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

Additional file 9 of Predicted antiviral drugs Darunavir, Amprenavir, Rimantadine and Saquinavir can potentially bind to neutralize SARS-CoV-2 conserved proteins

药物发现

病毒学

Additional file 1: S9. List of drug binding hits for 5C8S-NSP14.

DataCite Commons2021-08-04 更新50

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

Drug prediction for novel ferroptosis-related genes (nFRGs).

资源简介：

相关数据集