Drug candidates exhibiting Lipinski rule of five.

Figshare2022-08-18 更新2026-04-28 收录

药物发现

类药性评估

数据链接：

https://figshare.com/articles/dataset/Drug_candidates_exhibiting_Lipinski_rule_of_five_/20513348 数据链接链接失效反馈

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资源简介：

Drug candidates exhibiting Lipinski rule of five.

创建时间：

2022-08-18

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

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

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

Additional file 9 of Predicted antiviral drugs Darunavir, Amprenavir, Rimantadine and Saquinavir can potentially bind to neutralize SARS-CoV-2 conserved proteins

药物发现

病毒学

Additional file 1: S9. List of drug binding hits for 5C8S-NSP14.

DataCite Commons2021-08-04 更新50