Thakkar, Amol; Reymond, Jean-Louis (27 April 2022). Automatic Extraction of Reaction Templates for Synthesis Prediction. CHIMIA, 76(4), p. 294. Swiss Chemical Society 10.2533/chimia.2022.294
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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.
Item Type: |
Newspaper or Magazine Article |
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Division/Institute: |
08 Faculty of Science > Department of Chemistry, Biochemistry and Pharmaceutical Sciences (DCBP) |
UniBE Contributor: |
Thakkar, Amol Vijay, Reymond, Jean-Louis |
Subjects: |
500 Science > 570 Life sciences; biology 500 Science > 540 Chemistry |
ISSN: |
0009-4293 |
Publisher: |
Swiss Chemical Society |
Language: |
English |
Submitter: |
Sandra Tanja Zbinden Di Biase |
Date Deposited: |
26 Jan 2023 13:39 |
Last Modified: |
26 Jan 2023 23:27 |
Publisher DOI: |
10.2533/chimia.2022.294 |
BORIS DOI: |
10.48350/177598 |
URI: |
https://boris.unibe.ch/id/eprint/177598 |
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