OpenFE 2024 Industry Benchmarking Project, Results from Roche internal target C

NIAID Data Ecosystem2026-05-02 收录

自由能计算

药物发现

数据链接：

https://zenodo.org/record/14882680 数据链接链接失效反馈

官方服务：

资源简介：

openfe version 1.0.1, for details see https://github.com/OpenFreeEnergy/IndustryBenchmarks2024

创建时间：

2025-02-18

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

Validation screen drug combination data

组合药物

药物发现

Raw data supporting Jaaks and Coker et al., 2022 (DOI: 10.1038/s41586-022-04437-2). Drug combination data for all tissues, from validation screen. Users have a non-exclusive, non-transferable right

DataCite Commons2025-06-01 更新60

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

OpenFE 2024 Industry Benchmarking Project, Results from Roche internal target C

资源简介：

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