Target Parsing System
Author(s): Wang Li-sha, YUAN Shen-Gang, ZHENG Chong-Zhi
Pages: 15-22
Year: 2001 Issue: 1
Journal: COMPUTERS AND APPLIED CHEMISTRY
Keyword: 目标化合物; 谋略键; 反合成分析;
Abstract: 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 target, converting the target into the precursors (synthons) according to the strategic bonds, and determining the availability of the precursors by searching against a material database. The results tested by using some small molecules and natural products indicated that TPS can arrive 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-Assisted Synthesis Design System by expanding its knowledge and refining its logic.
Pages: 15-22
Year: 2001 Issue: 1
Journal: COMPUTERS AND APPLIED CHEMISTRY
Keyword: 目标化合物; 谋略键; 反合成分析;
Abstract: 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 target, converting the target into the precursors (synthons) according to the strategic bonds, and determining the availability of the precursors by searching against a material database. The results tested by using some small molecules and natural products indicated that TPS can arrive 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-Assisted Synthesis Design System by expanding its knowledge and refining its logic.
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