Protein and ligand data set.

Figshare2015-12-03 更新2026-04-29 收录

蛋白配体相互作用

药物发现

数据链接：

https://figshare.com/articles/dataset/_Protein_and_ligand_data_set_/1310635 数据链接链接失效反馈

官方服务：

资源简介：

Distribution of the proteins in the data set according to EC and PFAM classifications.Protein and ligand data set.

创建时间：

2015-12-03

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

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

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

A SAR and QSAR study on 3CLpro inhibitors of SARS-CoV-2 using machine learning methods

药物发现

机器学习

The 3C-like Proteinase (3CLpro) of novel coronaviruses is intricately linked to viral replication, making it a crucial target for antiviral agents. In this study, we employed two fingerprint descripto

DataCite Commons2024-09-09 更新100

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