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ChemCloser:一个基于路径与片段匹配的药物设计软件 被引量:1
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作者 汪伟亮 邓卫平 《华东理工大学学报(自然科学版)》 CAS CSCD 北大核心 2021年第3期278-283,共6页
根据先导化合物设计“me-too”药物可以显著降低新药开发的难度,提高开发效率和成功率。如何确切把握先导化合物的空间结构,设计结构新颖、价键合理、空间结构与先导化合物相同或相似的骨架是设计“me-too”药物的关键问题。设计并编写... 根据先导化合物设计“me-too”药物可以显著降低新药开发的难度,提高开发效率和成功率。如何确切把握先导化合物的空间结构,设计结构新颖、价键合理、空间结构与先导化合物相同或相似的骨架是设计“me-too”药物的关键问题。设计并编写了一个可以提取结构式的长链,用已知的简单片段对长链进行匹配,最后进行拼接的全新药物骨架设计软件:ChemCloser。该软件能为研究人员提供结构合理、与先导化合物具有相同或相似的空间结构的所有核心骨架。 展开更多
关键词 “me-too”药物 长链提取 片段拼接 软件 ChemCloser
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Improvement of saponification extraction method for fatty acids separation from geological samples
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作者 Jiang Chang Yanqing Xia +2 位作者 Suping Ma Xuan Fang Minzhuo Sun 《Acta Geochimica》 EI CAS CSCD 2016年第2期148-155,共8页
The conventional saponification method could result in lower recoveries and artificial changes of longchain fatty acids. The main reason is the error judgment of the intermediate layer suspended between the aqueous an... The conventional saponification method could result in lower recoveries and artificial changes of longchain fatty acids. The main reason is the error judgment of the intermediate layer suspended between the aqueous and organic layer during the liquid–liquid extraction process.This study shows that the intermediate layer consists of lots of medium- to long-chain carboxylic salts for their special physical and chemical properties. An improved saponification extraction method is also developed and the results show that the carboxylic salts distributed in the intermediate layer could be obtained completely, which greatly enhances the authenticity and accuracy of fatty acid analysis. Additionally, the possible reasons of formation of the intermediate layer are also discussed. 展开更多
关键词 Fatty acid SEPARATION Saponificationextraction Carboxylic salt Geological sample
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