Automatic Extraction of Reaction Templates for Synthesis Prediction
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 reac...
| Main Authors: | , |
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2022-04-01
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| Series: | CHIMIA |
| Subjects: | |
| Online Access: | https://chimia.ch/chimia/article/view/5893 |
| _version_ | 1817976476028370944 |
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| author | Amol Thakkar Jean-Louis Reymond |
| author_facet | Amol Thakkar Jean-Louis Reymond |
| author_sort | Amol Thakkar |
| collection | DOAJ |
| description |
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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| first_indexed | 2024-04-13T22:02:58Z |
| format | Article |
| id | doaj.art-70c2e54661c24bb3b84aeff52a2293de |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-04-13T22:02:58Z |
| publishDate | 2022-04-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-70c2e54661c24bb3b84aeff52a2293de2022-12-22T02:28:01ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242022-04-0176410.2533/chimia.2022.294Automatic Extraction of Reaction Templates for Synthesis PredictionAmol Thakkar0Jean-Louis Reymond1Dept. Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, CH-3012 BernDept. Chemistry, Biochemistry and Pharmaceutical Sciences, University of Bern, CH-3012 Bern 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. https://chimia.ch/chimia/article/view/5893Computer Aided Synthesis PlanningComputational ChemistryReaction informaticsRetrosynthesis |
| spellingShingle | Amol Thakkar Jean-Louis Reymond Automatic Extraction of Reaction Templates for Synthesis Prediction CHIMIA Computer Aided Synthesis Planning Computational Chemistry Reaction informatics Retrosynthesis |
| title | Automatic Extraction of Reaction Templates for Synthesis Prediction |
| title_full | Automatic Extraction of Reaction Templates for Synthesis Prediction |
| title_fullStr | Automatic Extraction of Reaction Templates for Synthesis Prediction |
| title_full_unstemmed | Automatic Extraction of Reaction Templates for Synthesis Prediction |
| title_short | Automatic Extraction of Reaction Templates for Synthesis Prediction |
| title_sort | automatic extraction of reaction templates for synthesis prediction |
| topic | Computer Aided Synthesis Planning Computational Chemistry Reaction informatics Retrosynthesis |
| url | https://chimia.ch/chimia/article/view/5893 |
| work_keys_str_mv | AT amolthakkar automaticextractionofreactiontemplatesforsynthesisprediction AT jeanlouisreymond automaticextractionofreactiontemplatesforsynthesisprediction |