Efficient retrosynthesis analysis
摘要:
Techniques for efficient retrosynthesis analysis are provided. A computer-implemented method for determining whether a target compound can be synthesized using known pathways for similar compounds includes receiving, by a processor, target compound data including a target compound. The method further includes obtaining, by the processor, a similar compound to the target compound, along with a reaction rule for synthesizing the similar compound. The method further includes applying, by the processor, the reaction rule to the target compound to generate a set of precursors. The method further includes generating, by the processor, a notification based on the set of precursors.
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