PURE_dataset

DataONE2026-05-07 更新2026-05-19 收录

蛋白质结构预测

药物发现

数据链接：

https://search.dataone.org/view/sha256:859c68d19f91067d6e4b2fa89b082cf790750da4e029094776b31200e8625758 数据链接链接失效反馈

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资源简介：

This dataset is a part of PURE paper. This includes all the curated structures after HiqBind workflow and in-house curation.

创建时间：

2026-05-10

Cleves-Jain

药物发现

少样本学习

该数据集包含了1149个化合物，规模相对较小，涵盖了22个不同的药物靶点，并为模型训练提供了每个靶点2-3个模板活性化合物，同时还包括了850个诱饵化合物。该数据集旨在通过模板化合物，从诱饵化合物池中识别出活性化合物，为药物发现提供少样本学习任务。其规模被归类为小型，任务类型为药物发现领域的少样本学习。

arXiv170

Stereochemical quality of protein models.

蛋白质结构预测

立体化学质量评估

Models constructed by eThread/Modeller and eThread/TASSER-Lite are compared to crystal structures as well as models built by a simple single-template approach, PSI-BLAST/Nest and a standard version of

NIAID Data Ecosystem60

Binding affinity of ligand data set on modeled structures of UGT86C4 and UGT94F2.

酶-配体结合亲和力预测

药物发现

Binding affinity of ligand data set on modeled structures of UGT86C4 and UGT94F2.

Figshare2015-12-02 更新30

Massively parallelized growth assays to discover antimicrobials

抗菌肽筛选

药物发现

We screened naturally occurring peptides including nearly all currently known antimicrobial peptides for their antimicrobial activity.

NIAID Data Ecosystem70

Cumulative improvement relative to starting model for the top server groups in CASP10 refinement experiment. *

蛋白质结构预测

结构质量评估

*The values for all quality metrics represent the cumulative change relative to the starting structures for all targets. aCumulative change in MolProbity score. bCumulative change in SphereGrinder sco

NIAID Data Ecosystem60

PURE_dataset

资源简介：

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