Studied ligands with docking scores smaller than −20kJ/mol.

Figshare2022-02-24 更新2026-04-28 收录

分子对接

药物发现

数据链接：

https://figshare.com/articles/dataset/Studied_ligands_with_docking_scores_smaller_than_20kJ_mol_/19231549 数据链接链接失效反馈

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资源简介：

Studied ligands with docking scores smaller than −20kJ/mol.

创建时间：

2022-02-24

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

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

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

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

Docking scores and energy minimization of target proteins.

分子对接

蛋白质-配体相互作用

Molecular docking using models of receptor (protein) and ligand (Testosterone) was carried out using Schrodinger Glide Maestro, USA software. GPCR 205 displayed highest docking score of -8.3Kcal/mol.

Figshare2020-09-03 更新30

Studied ligands with docking scores smaller than −20kJ/mol.

资源简介：

相关数据集