Automatic Extraction of Reaction Templates for Synthesis Prediction

Authors

  • Amol Thakkar Dept. Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, CH-3012 Bern
  • Jean-Louis Reymond Dept. Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, CH-3012 Bern

DOI:

https://doi.org/10.2533/chimia.2022.294

Keywords:

Computer Aided Synthesis Planning, Computational Chemistry, Reaction informatics, Retrosynthesis

Abstract

Several tools for the computational planning of synthetic routes have been developed over the last 60 years. Traditionally these have been built on manually or automatically extracted reaction rules or templates obtained from a deep knowledge of organic chemistry in the case of the former, and reaction databases for the latter. Herein we give an introductory overview to the process of automatically extracting reaction templates, starting from methods for reaction centre identification, through to their use in computer aided synthesis planning and the de novo design of compounds.

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Published

2022-04-27

How to Cite

[1]
A. Thakkar, J.-L. Reymond, Chimia 2022, 76, 294, DOI: 10.2533/chimia.2022.294.