Leveraging graph neural networks to predict Hammett’s constants for benzoic acid derivatives
The Hammett constants, σm and σp, reflect the electron-withdrawing and electron-donating abilities of substituents on aromatic compounds, and have been successfully used in various structure-activity relationship studies. However, determining these constants experimentally is both resource-intensive...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2024-12-01
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| Series: | Artificial Intelligence Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S294974772400037X |
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