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
Abstract
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.
Topics & Concepts
RegioselectivityComputer scienceComputational chemistryChemistryCombinatorial chemistryOrganic chemistryCatalysisComputational Drug Discovery MethodsMachine Learning in Materials ScienceChemical Synthesis and Analysis