Exploiting machine learning for end-to-end drug discovery and development

  • Sean Ekins, Ana C. Puhl, Kimberley M. Zorn, Thomas R. Lane, Daniel P. Russo, Jennifer J. Klein, Anthony J. Hickey, Alex M. Clark
  • Nature Materials, April 2019, Springer Science + Business Media
  • DOI: 10.1038/s41563-019-0338-z

Machine learning in drug discovery

What is it about?

This article is focused on how pervasive machine learning is in drug discovery and has been used widely across different research areas. The article also focuses on applications - for example using it for rare disease drug discovery.

Why is it important?

Its a comprehensive summary of machine learning across many areas of drug discovery. It makes the case that most aspects of drug discovery could be touched by machine learning. This could be considered literally end- to end across the process.


Dr Sean Ekins
Collaborations in Chemistry

This article came out of several discussions and was initially written in 2018 while traveling across the UK on various trains..

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The following have contributed to this page: Dr Sean Ekins