Docking calculations of title compounds (7a-k) against target proteins.

Figshare2022-12-15 更新2026-04-28 收录

数据链接：

https://figshare.com/articles/dataset/Docking_calculations_of_title_compounds_7a-k_against_target_proteins_/21736273 数据链接链接失效反馈

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资源简介：

Docking calculations of title compounds (7a-k) against target proteins.

创建时间：

2022-12-15

scikit-fingerprints/MoleculeACE_chembl287_ki

药物发现

机器学习

MoleculeACE ChEMBL287 Ki数据集，源自ChEMBL数据库，经过MoleculeACE处理用于评估活性悬崖。该数据集的目标是预测分子对Sigma非阿片类细胞内受体的抑制常数(Ki)。数据集包含1328个样本，适用于回归任务，推荐使用activity_cliff方式进行数据拆分，并以均方根误差(RMSE)作为评估指标。

Hugging Face2025-10-15 更新110

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

Comparison of binding properties of vinblastine obtained from molecular docking using Autodock and experiments.

分子对接

抗癌药物结合特性

Comparison of binding properties of vinblastine obtained from molecular docking using Autodock and experiments.

Figshare2013-10-04 更新10

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

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a in complex with MAP kinase p38-alpha

蛋白质结构

药物发现

PanDDA analysis group deposition Form1 MAP kinase p38-alpha -- Fragment N13724a in complex with MAP kinase p38-alpha Descriptor: 2-(4-aminophenyl)benzoic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... Au

Protein Data Bank Japan2026-02-18 更新40

Docking calculations of title compounds (7a-k) against target proteins.

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