Data for: Assessment of Several Machine Learning Methods Towards Reliable Prediction of Hormone Receptor Binding Affinity
收藏Mendeley Data2026-04-18 收录
下载链接：
https://data.mendeley.com/datasets/6kwbw47vr9
下载链接
链接失效反馈官方服务：
资源简介：
Experimental binding affinities (logRBA) were retrieved from the Estrogenic Activity Database (EADB) and compounds with large uncertainties were removed to yield 1589 data points.
Molecular descriptors were computed using 3D molecular structures that were generated using their respective SMILES codes in EADB. The data may be used to train and evaluate the performance of machine learning methods or binding free energy calculations.
创建时间：
2017-06-22
