ReviewChemical science2025
Computational tools for the prediction of site- and regioselectivity of organic reactions.
Review in Chemical science, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
10 citing papers in PubMed.
- BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules.Journal of cheminformatics · 2026Article
- Transforming Molecular Synthesis With Large Language Models.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Review
- Scale-Dependent hydroxyl radical generation and energy efficiency in vortex diode hydrodynamic cavitation: machine learning insights toward industrial-scale applications in water treatment.Ultrasonics sonochemistry · 2026Article
- Synthesis and machine learning techniques to enable data-driven investigation of supramolecular host-guest interactions.Chemical science · 2026Article
- Rega: A Platform for the Prediction of the Regioselectivity of C-H Functionalization Reactions.Journal of chemical information and modeling · 2026Article
- Best Practices and Considerations for Applying Multiple Linear Regression in Organic Chemistry Research.The Journal of organic chemistry · 2026Review
- Regioselective Sesquiterpene Hydroxylation Directed by Tunnel Remodeling in Rieske Oxygenases.JACS Au · 2026Article
- A Generalized Approach for Distal C-H Arylation of Organic Building Blocks: Unveiling the Role of Counter Anion.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Machine Learning in Homogeneous Catalysis: Basic Concepts and Best Practices.ACS catalysis · 2026Article
- Synthesis of 2-Oxazolines fromMolecules (Basel, Switzerland) · 2025Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The regio- and site-selectivity of organic reactions is one of the most important aspects when it comes to synthesis planning. Due to that, massive research efforts were invested into computational models for regio- and site-selectivity prediction, and the introduction of machine learning to the chemical sciences within the past decade has added a whole new dimension to these endeavors. This review article walks through the currently available predictive tools for regio- and site-selectivity with a particular focus on machine learning models while being organized along the individual reaction classes of organic chemistry. Respective featurization techniques and model architectures are described and compared to each other; applications of the tools to critical real-world examples are highlighted. This paper aims to serve as an overview of the field's
Identifiers
What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.