ArticleNature communications2022
Merging enzymatic and synthetic chemistry with computational synthesis planning.
Article in Nature communications, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- Enhancing biocatalytic retrosynthesis with a graph-to-graph model.Chemical science · 2026Article
- Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.Molecular biomedicine · 2026Review
- TridentSynth: a webtool for the retrosynthesis of molecules using chimeric type I polyketide synthases and chemoenzymatic pathways.Nucleic acids research · 2026Article
- Mechanism-informed rules tunably balance novelty and feasibility of predicted enzymatic reactions.bioRxiv : the preprint server for biology · 2026Article
- Hyperspectral reporters for long-distance and wide-area detection of gene expression in living bacteria.Nature biotechnology · 2026Article
- Synthetic Biology of Plants and Microbes for Agriculture, Environment, and Future Applications.Chemical reviews · 2026Review
- Toward the Chemoenzymatic Synthesis of DNA-Encoded Libraries.ACS central science · 2026Review
- RetroRules 2026: an expanded database combining biochemical and organic reaction templates for pathway discovery.Nucleic acids research · 2026Article
- A virtual platform for automated hybrid organic-enzymatic synthesis planning.Nature communications · 2025Article
- Discovery of hybrid chemical synthesis pathways with DORAnet.Digital discovery · 2025Article
- Merging the computational design of chimeric type I polyketide synthases with enzymatic pathways for chemical biosynthesis.Nature communications · 2025Article
- RC-GNN: A predictive model of enzyme-reaction pairs.bioRxiv : the preprint server for biology · 2025Article
- ASKCOS: Open-Source, Data-Driven Synthesis Planning.Accounts of chemical research · 2025Article
- Cross-disciplinary perspectives on the potential for artificial intelligence across chemistry.Chemical Society reviews · 2025Review
- minChemBio: Expanding Chemical Synthesis with Chemo-Enzymatic Pathways Using Minimal Transitions.ACS synthetic biology · 2025Article
- Differentiable modeling and optimization of non-aqueous Li-based battery electrolyte solutions using geometric deep learning.Nature communications · 2024Article
- EnzChemRED, a rich enzyme chemistry relation extraction dataset.Scientific data · 2024Article
- RetroCaptioner: beyond attention in end-to-end retrosynthesis transformer via contrastively captioned learnable graph representation.Bioinformatics (Oxford, England) · 2024Article
- Artificial Intelligence Methods and Models for Retro-Biosynthesis: A Scoping Review.ACS synthetic biology · 2024Article
- Developing BioNavi for Hybrid Retrosynthesis Planning.JACS Au · 2024Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Synthesis planning programs trained on chemical reaction data can design efficient routes to new molecules of interest, but are limited in their ability to leverage rare chemical transformations. This challenge is acute for enzymatic reactions, which are valuable due to their selectivity and sustainability but are few in number. We report a retrosynthetic search algorithm using two neural network models for retrosynthesis-one covering 7984 enzymatic transformations and one 163,723 synthetic transformations-that balances the exploration of enzymatic and synthetic reactions to identify hybrid synthesis plans. This approach extends the space of retrosynthetic moves by thousands of uniquely enzymatic one-step transformations, discovers routes to molecules for which synthetic or enzymatic searches find none, and designs shorter routes for others. Application to (-)-Δ
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