All Test Result of Molecular Docking Simulation

NIAID Data Ecosystem2026-03-11 收录

分子对接

药物发现

数据链接：

https://figshare.com/articles/dataset/All_Test_Result_of_Molecular_Docking_Simulation/8275079 数据链接链接失效反馈

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资源简介：

All dataset of molecular docking simulation and pharmacological test

创建时间：

2019-06-14

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

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

Crystal structure of BTK kinase domain bound to compound YS1

结构生物学

药物发现

Crystal structure of BTK kinase domain bound to compound YS1 Descriptor: IMIDAZOLE, N-{(1r,4r)-4-[2-(4-chlorophenoxy)acetamido]cyclohexyl}-N-[2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propanamid

Protein Data Bank Japan2026-04-08 更新30

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

Comprehensive analysis of commercial fragment libraries.

片段库分析

药物发现

Description of the files Fragments from libraries: allFragments_annotations.sdf: SDF file containing the 3D conformation of all unique 512284 fragments. Descriptors present on the file:

NIAID Data Ecosystem40

All Test Result of Molecular Docking Simulation

资源简介：

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