Gale, Ella;
Lobski, Leo;
Zanasi, Fabio;
(2023)
A Categorical Approach to Synthetic Chemistry.
In: Ábrahám, Erika and Dubslaff, Clemens and Tarifa, Silvia Lizeth Tapia, (eds.)
Theoretical Aspects of Computing – ICTAC 2023. ICTAC 2023.
(pp. pp. 276-294).
Springer: Cham, Switzerland.
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Abstract
We introduce a mathematical framework for retrosynthetic analysis, an important research method in synthetic chemistry. Our approach represents molecules and their interaction using string diagrams in layered props – a recently introduced categorical model for partial explanations in scientific reasoning. Such principled approach allows one to model features currently not available in automated retrosynthesis tools, such as chirality, reaction environment and protection-deprotection steps.
| Type: | Proceedings paper |
|---|---|
| Title: | A Categorical Approach to Synthetic Chemistry |
| Event: | 20th International Colloquium on Theoretical Aspects of Computing, Lima, Peru |
| ISBN-13: | 978-3-031-47962-5 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1007/978-3-031-47963-2_17 |
| Publisher version: | http://dx.doi.org/10.1007/978-3-031-47963-2_17 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| Keywords: | String diagrams; Chemistry; Retrosynthesis |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Computer Science |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10185007 |
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