Computational tools for the prediction of site- and regioselectivity of organic reactions
Lukas M. Sigmund, Michele Assante, Magnus J. Johansson, Per‐Ola Norrby, Kjell Jorner, Mikhail Kabeshov · Chemical Science · 2025
This article reviews computational tools for the prediction of the regio- and site-selectivity of organic reactions. It spans from quantum chemical procedures to deep learning models and showcases the application of the presented tools.