BindingDB

NIAID Data Ecosystem2026-05-10 收录

药物-靶点结合亲和力预测

分子结合亲和力预测

数据链接：

https://figshare.com/articles/dataset/BindingDB/30234775 数据链接链接失效反馈

官方服务：

资源简介：

The zip file contains reference sequences and SMILES for Module Y in the UCBbind binding affinity prediction model.

创建时间：

2025-09-29

Insight Analysis of Promiscuous Estrogen Receptor α‑Ligand Binding by a Novel Machine Learning Scheme

药物靶点预测

分子结合亲和力预测

Estrogen receptor α (ERα) plays a significant role in occurrence of breast cancer and may cause various adverse side-effects when ERα is an off-target protein. A theoretical model was derived to predi

NIAID Data Ecosystem40

Endocrine disruption: the noise in available data adversely impact the models' performance

内分泌干扰物

分子结合亲和力预测

This paper is devoted to the analysis of available experimental data and preparation of predictive models for binding affinity of molecules with respect to two nuclear receptors involved in endocrine

Zenodo2020-10-08 更新30

OpenFE 2024 Industry Benchmarking Project, Results from jacs cdk2

自由能计算基准测试

药物-靶点结合亲和力预测

OpenFE 2024 Industry Benchmarking Project, Results from systems jacs set cdk2. OpenFE version v1.0.1. Simulation details can be found in the GitHub repository https://github.com/OpenFreeEnergy/Industr

Zenodo2024-12-13 更新20

MetaDTA - BindingDB Example Dataset

药物-靶点结合亲和力预测

药物发现

Training/test dataset for MetaDTA running example

Figshare2022-05-22 更新30

The p-value and importance of each feature in energy function for binding affinity change determined by multiple linear regression (MLR).

分子结合亲和力预测

药物发现

The p-value and importance of each feature in energy function for binding affinity change determined by multiple linear regression (MLR).

Figshare2018-12-21 更新20