ArticleNature communications2024
Systematic, computational discovery of multicomponent and one-pot reactions.
Article in Nature communications, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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The trial behind it
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Who cites it
5 citing papers in PubMed.
- A General Group Testing Strategy for Discovering Chemical Cooperativity.Angewandte Chemie (International ed. in English) · 2026Article
- Network-Medicine-Guided Drug Repurposing for Alzheimer's Disease: A Multi-Dimensional Systems Pharmacology Approach.International journal of molecular sciences · 2025Article
- The Promise and Pitfalls of Artificial Intelligence in the Evaluation of Synthetic "Greenness".ChemSusChem · 2025Article
- Computer-Generated, Mechanistic Networks Assist in Assigning the Outcomes of Complex Multicomponent Reactions.Journal of the American Chemical Society · 2025Article
- Estimation of multicomponent reactions' yields from networks of mechanistic steps.Nature communications · 2024Article
Corrections and comments
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Authors and funding
18 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Discovery of new types of reactions is essential to organic chemistry because it expands the scope of accessible molecular scaffolds and can enable more economical syntheses of existing structures. In this context, the so-called multicomponent reactions, MCRs, are of particular interest because they can build complex scaffolds from multiple starting materials in just one step, without purification of intermediates. However, for over a century of active research, MCRs have been discovered rather than designed, and their number remains limited to only several hundred. This work demonstrates that computers taught the essential knowledge of reaction mechanisms and rules of physical-organic chemistry can design - completely autonomously and in large numbers - mechanistically distinct MCRs. Moreover, when supplemented by models to approximate kinetic rates, the algorithm can predict reaction yields and identify reactions that have potential for organocatalysis. These predictions are validated by experiments spanning different modes of reactivity and diverse product scaffolds.
Identifiers
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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.