Merging enzymatic and synthetic chemistry with computational synthesis planning
The identification of synthetic routes combining enzymatic and non-enzymatic reactions has been challenging and requiring expert knowledge. Here, the authors describe a computational retrosynthetic approach relying on neural network models for planning synthetic routes using both strategies.
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-12-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-022-35422-y |
| _version_ | 1828265134295875584 |
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| author | Itai Levin Mengjie Liu Christopher A. Voigt Connor W. Coley |
| author_facet | Itai Levin Mengjie Liu Christopher A. Voigt Connor W. Coley |
| author_sort | Itai Levin |
| collection | DOAJ |
| description | The identification of synthetic routes combining enzymatic and non-enzymatic reactions has been challenging and requiring expert knowledge. Here, the authors describe a computational retrosynthetic approach relying on neural network models for planning synthetic routes using both strategies. |
| first_indexed | 2024-04-13T04:34:04Z |
| format | Article |
| id | doaj.art-45f3010719a14aa8a2f117ce90876224 |
| institution | Directory Open Access Journal |
| issn | 2041-1723 |
| language | English |
| last_indexed | 2024-04-13T04:34:04Z |
| publishDate | 2022-12-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj.art-45f3010719a14aa8a2f117ce908762242022-12-22T03:02:13ZengNature PortfolioNature Communications2041-17232022-12-0113111410.1038/s41467-022-35422-yMerging enzymatic and synthetic chemistry with computational synthesis planningItai Levin0Mengjie Liu1Christopher A. Voigt2Connor W. Coley3Synthetic Biology Center, Department of Biological Engineering, Massachusetts Institute of TechnologyDepartment of Chemical Engineering, Massachusetts Institute of TechnologySynthetic Biology Center, Department of Biological Engineering, Massachusetts Institute of TechnologyDepartment of Chemical Engineering, Massachusetts Institute of TechnologyThe identification of synthetic routes combining enzymatic and non-enzymatic reactions has been challenging and requiring expert knowledge. Here, the authors describe a computational retrosynthetic approach relying on neural network models for planning synthetic routes using both strategies.https://doi.org/10.1038/s41467-022-35422-y |
| spellingShingle | Itai Levin Mengjie Liu Christopher A. Voigt Connor W. Coley Merging enzymatic and synthetic chemistry with computational synthesis planning Nature Communications |
| title | Merging enzymatic and synthetic chemistry with computational synthesis planning |
| title_full | Merging enzymatic and synthetic chemistry with computational synthesis planning |
| title_fullStr | Merging enzymatic and synthetic chemistry with computational synthesis planning |
| title_full_unstemmed | Merging enzymatic and synthetic chemistry with computational synthesis planning |
| title_short | Merging enzymatic and synthetic chemistry with computational synthesis planning |
| title_sort | merging enzymatic and synthetic chemistry with computational synthesis planning |
| url | https://doi.org/10.1038/s41467-022-35422-y |
| work_keys_str_mv | AT itailevin mergingenzymaticandsyntheticchemistrywithcomputationalsynthesisplanning AT mengjieliu mergingenzymaticandsyntheticchemistrywithcomputationalsynthesisplanning AT christopheravoigt mergingenzymaticandsyntheticchemistrywithcomputationalsynthesisplanning AT connorwcoley mergingenzymaticandsyntheticchemistrywithcomputationalsynthesisplanning |