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...

詳細記述

書誌詳細

出版年:	Artificial Intelligence Chemistry
主要な著者:	Vaneet Saini, Ranjeet Kumar
フォーマット:	論文
言語:	英語
出版事項:	Elsevier 2024-12-01
主題:	Hammett constants Machine learning Graph neural network, Kinetic parameters Molecular modelling
オンライン･アクセス:	http://www.sciencedirect.com/science/article/pii/S294974772400037X