Statistical data for all 13 AutoQSAR prediction models.

NIAID Data Ecosystem2026-05-02 收录

定量构效关系建模

药物发现

数据链接：

https://figshare.com/articles/dataset/Statistical_data_for_all_13_AutoQSAR_prediction_models_/27902860 数据链接链接失效反馈

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资源简介：

Statistical data for all 13 AutoQSAR prediction models.

创建时间：

2024-11-25

Machine learning-based predictive models for identifying high active compounds against HIV-1 integrase

药物发现

机器学习

HIV-integrase is an important drug target because it catalyzes chromosomal integration of proviral DNA towards establishing latent infection. Computer-aided drug design has immensely contributed to id

DataCite Commons2022-05-18 更新120

BindingDB Entry 10506: P300/CBP HAT inhibitors

生物化学

药物发现

Small molecule binding data for protein Histone acetyltransferase p300, Uniprot Q09472

Mendeley Data2024-03-27 更新80

Crystal structure of ENL (MLLT1) in complex with compound 19

蛋白质晶体学

药物发现

Crystal structure of ENL (MLLT1) in complex with compound 19 Descriptor: 1,2-ETHANEDIOL, Protein ENL, ~{N}-[(3-chlorophenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxamide Authors: Heide

Protein Data Bank Japan2024-01-24 更新50

Kamyar-zeinalipour/Protein-drug-pair-v2

药物发现

生物信息学

该数据集包含了化合物的化学信息（如化学文摘服务号（ChEMBL ID）、标准SMILES表示）、生物目标信息（如目标ChEMBL ID、首选名称）、生物序列信息（如生物体、蛋白质序列）等。数据集分为训练集和测试集，其中训练集包含了304,138个示例，测试集包含了10,782个示例。数据集的总体大小为468,177,230字节。

Hugging Face2024-12-26 更新90

Validation screen drug combination data

组合药物

药物发现

Raw data supporting Jaaks and Coker et al., 2022 (DOI: 10.1038/s41586-022-04437-2). Drug combination data for all tissues, from validation screen. Users have a non-exclusive, non-transferable right

DataCite Commons2025-06-01 更新60

Statistical data for all 13 AutoQSAR prediction models.

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