Designing {efficient|effective} synthetic routes {for a|to get a|for any} target molecule remains {a major|a significant} challenge in organic synthesis. Atom environments are {ideal|perfect|best|excellent}, stand-alone, chemically meaningful {building|developing|creating|constructing} blocks {providing|supplying|offering|delivering|giving} a high-resolution molecular representation. Our {approach|method|strategy} mimics chemical reasoning, and predicts reactant candidates by {learning|studying|understanding|finding out|mastering} the {changes|modifications|adjustments|alterations} of atom environments {associated|related|connected|linked} {with the|using the|with all the|together with the} chemical reaction. {Through|Via|By means of|By way of} {careful|cautious} inspection of reactant candidates, we demonstrate atom environments as promising descriptors for studying reaction route prediction and discovery. {Here|Right here}, we present {a new|a brand new} single-step retrosynthesis prediction {method|technique|approach|strategy|system|process}, viz. RetroTRAE, {being|becoming|getting} {free|totally free|free of charge|cost-free|absolutely free|no cost} from all SMILES-based translation {issues|problems|concerns|troubles|difficulties|challenges}, yields a top-1 accuracy of 58.3% {on the|around the} USPTO test dataset, and top-1 accuracy reaches to 61.6% {with the|using the|with all the|together with the} inclusion of {highly|extremely|very|hugely} {similar|comparable|equivalent|related} analogs, outperforming other state-of-the-art neural machine translation-based {methods|techniques|strategies|approaches|procedures|solutions}. Our methodology introduces a novel scheme for fragmental and topological descriptors {to be|to become} {used|utilized|employed|utilised|applied|made use of} as {natural|all-natural|organic} inputs for retrosynthetic prediction tasks. N-Methylsulfamoyl chloride Price 112776-84-8 manufacturer PMID:32261617
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