Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis

J Med Chem. 2020 Aug 27;63(16):8667-8682. doi: 10.1021/acs.jmedchem.9b02120. Epub 2020 Apr 14.

Abstract

Artificial intelligence and machine learning have demonstrated their potential role in predictive chemistry and synthetic planning of small molecules; there are at least a few reports of companies employing in silico synthetic planning into their overall approach to accessing target molecules. A data-driven synthesis planning program is one component being developed and evaluated by the Machine Learning for Pharmaceutical Discovery and Synthesis (MLPDS) consortium, comprising MIT and 13 chemical and pharmaceutical company members. Together, we wrote this perspective to share how we think predictive models can be integrated into medicinal chemistry synthesis workflows, how they are currently used within MLPDS member companies, and the outlook for this field.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Chemical Industry / methods
  • Chemistry Techniques, Synthetic / methods*
  • Chemistry, Pharmaceutical / methods*
  • Drug Discovery / methods
  • Machine Learning*
  • Models, Chemical
  • Pharmaceutical Research / methods