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인용수 102
·2022
Retrosynthetic reaction pathway prediction through neural machine translation of atomic environments
Umit Volkan Ucak, Islambek Ashyrmamatov, Junsu Ko, Juyong Lee
IF 16.6Nature Communications
초록

Designing efficient synthetic routes for a target molecule remains a major challenge in organic synthesis. Atom environments are ideal, stand-alone, chemically meaningful building blocks providing a high-resolution molecular representation. Our approach mimics chemical reasoning, and predicts reactant candidates by learning the changes of atom environments associated with the chemical reaction. Through careful inspection of reactant candidates, we demonstrate atom environments as promising descriptors for studying reaction route prediction and discovery. Here, we present a new single-step retrosynthesis prediction method, viz. RetroTRAE, being free from all SMILES-based translation issues, yields a top-1 accuracy of 58.3% on the USPTO test dataset, and top-1 accuracy reaches to 61.6% with the inclusion of highly similar analogs, outperforming other state-of-the-art neural machine translation-based methods. Our methodology introduces a novel scheme for fragmental and topological descriptors to be used as natural inputs for retrosynthetic prediction tasks.

키워드
Retrosynthetic analysisTranslation (biology)Computer scienceMachine translationArtificial intelligenceRepresentation (politics)Atom (system on chip)Machine learningBiological systemChemistry
타입
article
IF / 인용수
16.6 / 102
게재 연도
2022

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