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首页> 外文会议>Pan-Pacific Conference on Pesticide Science >Computer-Aided Library Design for Agrochemical Lead Generation: Design and Synthesis of Ring-Fused 2-Pyridinone Esters
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Computer-Aided Library Design for Agrochemical Lead Generation: Design and Synthesis of Ring-Fused 2-Pyridinone Esters

机译：用于农业化学铅发电的计算机辅助图书馆设计：环形融合2-吡啶酮酯的设计与合成

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Lead generation combinatorial libraries are valuable sources of new chemistry for the product pipeline. The purpose of these libraries is to produce molecules with activity and enough information to facilitate optimization. By utilizing ag-like and lead-like criteria, libraries are designed to have physical properties and structural features that favor activity and bioavailability as agrochemicals. Using this strategy, a ring-fused 2-pyridinone library was designed and synthesized for herbicide discovery. Substituents for the library were chosen based on herbicidal lead-like properties and input from scientists. Molecules with a cyclopropyl substinient produced herbicidal activity. As a lead generation effort, this library achieved its goal of producing actionable chemistry that warranted synthetic follow up.
机译：铅代组合库是产品管道新化学的宝贵来源。这些库的目的是产生具有活动和足够信息的分子，以便于优化。通过利用AG样和铅状标准，图书馆旨在具有有利于农业化学物质的活动和生物利用度的物理性质和结构特征。使用该策略，为除草剂发现设计并合成了一个环融合的2-吡啶酮库。基于除草剂的铅样性能和科学家的输入来选择文库的取代基。具有环丙基的分子产生的除草活性。作为领先的努力，该图书馆达到了生产可行的化学的目标，得到了合成的后续行动。

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