Practical considerations for active machine learning in drug discovery.

Journal Article (Review;Journal Article)

Active machine learning enables the automated selection of the most valuable next experiments to improve predictive modelling and hasten active retrieval in drug discovery. Although a long established theoretical concept and introduced to drug discovery approximately 15 years ago, the deployment of active learning technology in the discovery pipelines across academia and industry remains slow. With the recent re-discovered enthusiasm for artificial intelligence as well as improved flexibility of laboratory automation, active learning is expected to surge and become a key technology for molecular optimizations. This review recapitulates key findings from previous active learning studies to highlight the challenges and opportunities of applying adaptive machine learning to drug discovery. Specifically, considerations regarding implementation, infrastructural integration, and expected benefits are discussed. By focusing on these practical aspects of active learning, this review aims at providing insights for scientists planning to implement active learning workflows in their discovery pipelines.

Full Text

Duke Authors

Cited Authors

  • Reker, D

Published Date

  • December 2019

Published In

Volume / Issue

  • 32-33 /

Start / End Page

  • 73 - 79

PubMed ID

  • 33386097

Electronic International Standard Serial Number (EISSN)

  • 1740-6749

International Standard Serial Number (ISSN)

  • 1740-6749

Digital Object Identifier (DOI)

  • 10.1016/j.ddtec.2020.06.001


  • eng