- 专利标题: Efficient retrosynthesis analysis
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申请号: US15286972申请日: 2016-10-06
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公开(公告)号: US10679733B2公开(公告)日: 2020-06-09
- 发明人: Adi I. Botea , Beat Buesser , Bei Chen , Akihiro Kishimoto , John Savage
- 申请人: International Business Machines Corporation
- 申请人地址: US NY Armonk
- 专利权人: INTERNATIONAL BUSINESS MACHINES CORPORATION
- 当前专利权人: INTERNATIONAL BUSINESS MACHINES CORPORATION
- 当前专利权人地址: US NY Armonk
- 代理机构: Cantor Colburn LLP
- 代理商 Kurt Goudy
- 主分类号: G05B21/00
- IPC分类号: G05B21/00 ; G16C20/10 ; G16C20/90
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.
公开/授权文献
- US20180101663A1 EFFICIENT RETROSYNTHESIS ANALYSIS 公开/授权日:2018-04-12
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