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学科主题: 计算机化学与化学信息学
题名: 合成目标化合物析分系统
其他题名: Target parsing system
作者: 王利莎 ; 袁身刚 ; 郑崇直
通讯作者: 袁身刚
刊名: 计算机与应用化学
发表日期: 2001-01-01
卷: 18, 期:1, 页:15-22
部门归属: 中国科学院上海有机化学研究所计算机化学与化学信息研究室
摘要: 在化学反应处理的计算模型的基础上,完成了一个实验性的目标化合物折分系统(Targe Parsing System, TPS)目前主要用于测试和优化反应规则的选择和表述方法。TPS的工作逻辑基本上模仿人的思维过程,它通过对目标分子析分找出谋略健,根据谋略键将目标分子分拆成前体,再通过对原料库的检索确定是否已是可得原料等3个步骤完成反合成分析。通过对一些小分子和天然产物的测试,表明它己能给出令人满意的反合成分析结果。由于TPS在知识量上的局限性,对复杂化合物的析分还不可能达到实用水平。但是.可以预见通过对知识库的扩充和对TPS的不断完善,它有望发展成为一个真正意义上的计算机辅助合成设计系统。
英文摘要: An experimental Target Parsing System(TPS) was built up on the basis of the computing model of chemical reaction processing It is mainly used for testing and optimizing the selection and representation of reaction rules. The working logic used by TPS basically imitates human thinking process. It carries out the retrosynthetic analysis in 3 steps: finding the strategic bonds by parsing the targe, converting the target into the precursors(synthons) according to the strategic bonds, and determining the availability of the precusors by searching against a material database. The results tested by using some small molecules and natural products indicated that TPS can arive satisfactory results of the retrosynthetic analysis. TPS limited by its amount of knowledge, is still away from a practical tool, particularly for the parsing of complex compounds. However, it is anticipated that TPS would be a real computer-assistd synthesis design systemby expanding its knowledge and refining its logic.
语种: 中文
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20573
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

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Recommended Citation:
王利莎,袁身刚,郑崇直. 合成目标化合物析分系统[J]. 计算机与应用化学,2001,18(1):15-22.
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