DAVIS.zip

NIAID Data Ecosystem2026-03-12 收录

药物-蛋白质相互作用

药物发现计算

数据链接：

https://figshare.com/articles/dataset/DAVIS_zip/15169527 数据链接链接失效反馈

官方服务：

资源简介：

Davis dataset includes the origianl drug-protein interaction data and calculated protein features.

创建时间：

2021-08-15

HiQBind Dataset

蛋白质-配体结合

药物发现计算

HiQBind, a protein-ligand binding dataset that contains 18,160 unique PDB entries with binding affinity annotations, 32,275 protein-ligand complexes structures refined by HiQBind-WF workflow. hiqbind.

NIAID Data Ecosystem120

Processed JUMP Datasets: For Web and programmatic exploration.

分子光谱分析

药物发现计算

Step by step tutorial on the jump hub", and details on the code that produces this tables on our monorepo.

Zenodo2025-06-09 更新30

ZINC20 1.3M High-Res 12-D Manifold

化学表征

药物发现计算

Vectorized interaction manifold of ZINC20 using 208 descriptors.

Zenodo2026-03-31 更新20

TMTpro16plex Isobaric Labeling Reagents: Attaining New Sample Multiplexing Heights and New Cellular Proteome Depths in Quantitative Proteomics

高通量蛋白质组定量

药物-蛋白质相互作用

Isobaric labeling empowers proteome-wide expression measurements simultaneously across multiple samples. Here, an expanded set of 16 isobaric reagents based on a proline backbone (TMTpro) is presented

NIAID Data Ecosystem40

Beta-lactoglobulin mutant FAW in complex with desipramine

蛋白质结构解析

药物-蛋白质相互作用

X-Ray synchrotron diffraction data for Beta-lactoglobulin mutant FAW (I56F/L39A/M107W) in complex with desipramine (FAW-DSM#3)

DataCite Commons2024-07-17 更新30