<p>Model prediction outputs.</p>

NIAID Data Ecosystem2026-05-10 收录

药物筛选

分子属性预测

数据链接：

https://figshare.com/articles/dataset/_p_Model_prediction_outputs_p_/31371825 数据链接链接失效反馈

官方服务：

资源简介：

Raw predictions generated by baseline models, Ghose filter, QED, ChemAP, and DrugReasoner on all evaluation datasets. (XLSX)

创建时间：

2026-02-19

Additional file 2: of Using predicate and provenance information from a knowledge graph for drug efficacy screening

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知识图谱

Performance for different ratios between the positive and the negative cases in the training set. This file shows the performance on a balanced test set as a function of the ratio of positive and nega

DataCite Commons2020-08-28 更新70

e3fp-pubchemqc-prop

化学信息学

分子属性预测

3D-MolT5是一个用于分子文本建模的数据集，它利用了离散结构信息。数据集包含多个特征字段，如索引、任务类型、SMILES表示、指令、输出、分子指纹和SELFIES表示。数据集分为训练集、验证集和测试集，分别包含不同的示例数量。该数据集可用于分子属性的预测等任务。

Hugging Face2025-09-02 更新40

IC50 and TC50 of selected hits.

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毒性评估

*Ratio of TC50 to IC50. Data are displayed as mean��SD of three independent experiments performed in triplicate.

Figshare2015-12-02 更新30

Identification of 6-(piperazin-1-yl)-1,3,5-triazine as a chemical scaffold with broad anti-schistosomal activities - Underlying data

抗血吸虫药物

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Underlying data This data record consists of nine datasets. Dataset 1. RNAi-mediated knockdown of smp_138030/smmll-1.xlsx Dataset 2. Schistosomula drug screen of putative SmMLL-1 inhibitors.xlsx

DataCite Commons2020-08-25 更新50

A comprehensive human gastric cancer organoid biobank captures tumor subtype heterogeneity and enables therapeutic screening. Yan HHN et al. Mendeley Dataset 16

胃癌类器官

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Scatter plots of 1-AUC values from two biological replicates (9 organoids from two different passages) of the drug screening data

NIAID Data Ecosystem30