Data for: Assessment of Several Machine Learning Methods Towards Reliable Prediction of Hormone Receptor Binding Affinity

Published: 22-06-2017| Version 1 | DOI: 10.17632/6kwbw47vr9.1
Junming Ho


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.