Comparing Multiple Machine Learning Algorithms and Metrics for Estrogen Receptor Binding Prediction

  • Daniel P. Russo, Kimberley M Zorn, Alex Michael Clark, Hao Zhu, Sean Ekins
  • Molecular Pharmaceutics, August 2018, American Chemical Society (ACS)
  • DOI: 10.1021/acs.molpharmaceut.8b00546

Comparing Machine learning methods with Estrogen receptor data

What is it about?

Comparison of different ML methods, descriptors, and assessment criteria for public ER datasets.

Why is it important?

Because it shows that Classic ML performs as well as DNN with an external test set.


Dr Sean Ekins
Collaborations in Chemistry

We demonstrate how various approaches compare and suggest which ML methods may perform best.

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The following have contributed to this page: Dr Sean Ekins