dockstring dataset

Figshare2022-06-19 更新2026-04-28 收录

分子对接

药物发现

数据链接：

https://figshare.com/articles/dataset/dockstring_dataset/16511577 数据链接链接失效反馈

官方服务：

资源简介：

Code and dataset for DOCKSTRING paper. Information for downloading and processing the dataset can be found here. For more information, please visit the dockstring website.

创建时间：

2022-06-19

Discovery, Optimization, and Evaluation of Potent and Highly Selective PI3Kγ–PI3Kδ Dual Inhibitors

PI3Kγ–PI3Kδ双重抑制剂

药物发现

An electronic density model was developed and used to identify a novel pyrrolotriazinone replacement for a quinazolinone, a commonly used moiety to impart selectivity in inhibitors for PI3Kγ and PI3Kδ

NIAID Data Ecosystem80

PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000287a

蛋白质晶体学

药物发现

PanDDA analysis group deposition -- CRYSTAL STRUCTURE OF THE BROMODOMAIN OF HUMAN NUCLEOSOME-REMODELING FACTOR SUBUNIT BPTF in complex with FMOPL000287a Descriptor: 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3

Protein Data Bank Japan2026-02-18 更新50

The docking parameters and scores of hub targets with their optimal ligands.

分子对接

药物靶点筛选

The docking parameters and scores of hub targets with their optimal ligands.

Figshare2025-10-03 更新20

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 BTK kinase domain bound to compound YS1

结构生物学

药物发现

Crystal structure of BTK kinase domain bound to compound YS1 Descriptor: IMIDAZOLE, N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propanamid

Protein Data Bank Japan2026-04-08 更新30

dockstring dataset

资源简介：

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