Computational tools for the prediction of site- and regioselectivity of organic reactions

2025/01/01 by Lukas M. Sigmund, Michele Assante, Magnus J. Johansson +3 · 3 voices · 2 citations
Computer Science · Materials Science · Biochemistry, Genetics and Molecular Biology · #Computational Drug Discovery Methods #Machine Learning in Materials Science #Chemical Synthesis and Analysis

paper · doi:10.1039/d5sc00541h

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.

Citations

• C−H Activation for the Construction of C−B Bonds
• Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges
• Less is more: Sampling chemical space with active learning
• Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups

Cited by

• Salt Formation as a Regioselectivity Tuning Strategy in Topochemical Polymerization: Generating Two Structurally Distinct Polymers from One Monomer
• DeepMech: A Machine Learning Framework for Chemical Reaction Mechanism Prediction

Discussions

• Really grateful to be part of this review on predictions of selectivity, driven by @lukasmsigmund.bsky.social ! doi.org/10.1039/D5SC... [bsky, 25 points, 1 comments]
• Computational tools for the prediction of site- and regioselectivity of organic reactions doi.org/10.1039/D5SC... #compchem [bsky, 15 points, 0 comments]
• Now out in @chemicalscience.rsc.org: our review on regio- and site-selectivity prediction of organic reactions. Great collaboration with my colleagues at AstraZeneca and my academic mentor @valencekje [bsky, 10 points, 1 comments]

Related

• Guiding Chemical Synthesis: Computational Prediction of the Regioselectivity of CH Functionalization
• Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity
• Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups
• Enhancing chemical synthesis planning: automated quantum mechanics-based regioselectivity prediction for C–H activation with directing groups
• ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots