What is it about?
Comparison of different ML methods, descriptors, and assessment criteria for public ER datasets.
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Why is it important?
Because it shows that Classic ML performs as well as DNN with an external test set.
Perspectives
We demonstrate how various approaches compare and suggest which ML methods may perform best.
Dr Sean Ekins
Collaborations in Chemistry
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This page is a summary of: Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction, Molecular Pharmaceutics, August 2018, American Chemical Society (ACS),
DOI: 10.1021/acs.molpharmaceut.8b00546.
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