Site-specific template generative approach for retrosynthetic planning
Shee Y, Li H, Zhang P, Nikolic A, Lu W, Kelly H, Manee V, Sreekumar S, Buono F, Song J, Newhouse T, Batista V. Site-specific template generative approach for retrosynthetic planning. Nature Communications 2024, 15: 7818. PMID: 39251606, PMCID: PMC11385523, DOI: 10.1038/s41467-024-52048-4.Peer-Reviewed Original ResearchComplexity of chemical spaceRetrosynthetic planningGenerative machine learning methodsChemical spaceTarget compoundsChemical transformationsChemical synthesisReaction templatesSynthetic pathwaySmall moleculesGenerative machine learningMoleculesReactionMachine learning methodsSynthesisUser selectionSynthonsLearning methodsMachine learningGeneration approachReactantsRetrosynthesisInterconversionCompounds