fragment space

Figshare2021-12-08 更新2026-04-28 收录

片段药物发现

化学空间探索

数据链接：

https://figshare.com/articles/dataset/fragment_space/17142236 数据链接链接失效反馈

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资源简介：

Chemical structures of fragments with heavy atom number up to 12. The fragment structures can be used as input of SECSE.

创建时间：

2021-12-08

Notum fragment 723

片段药物发现

WNT信号通路

Notum fragment 723 Descriptor: 2-(2-methylphenoxy)-~{N}-pyridin-3-yl-ethanamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... Authors: Zhao, Y, Jones, E.Y. Deposit date: 2019-04-0

Protein Data Bank Japan2024-11-20 更新70

Endothiapepsin in complex with biacylhydrazone

蛋白酶抑制剂设计

片段药物发现

Endothiapepsin in complex with biacylhydrazone Descriptor: 1,2-ETHANEDIOL, 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehy

Protein Data Bank Japan2024-11-13 更新50

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07A11 from the F2X-Universal Library

蛋白质-配体复合物结构

片段药物发现

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P07A11 from the F2X-Universal Library

NIAID Data Ecosystem30

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08G04 from the F2X-Universal Library

片段药物发现

蛋白质-配体复合物结构

PanDDA analysis group deposition -- Aar2/RNaseH in complex with fragment P08G04 from the F2X-Universal Library

NIAID Data Ecosystem60

Magnet for the Needle in Haystack: “Crystal Structure First” Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces

片段药物发现

先导化合物

Fragment-based drug discovery (FBDD) has successfully led to approved therapeutics for challenging and “undruggable” targets. In the context of FBDD, we introduce a novel, multidisciplinary method to

NIAID Data Ecosystem50

fragment space

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