CAJ | 학술논문

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析分系统（Target Parsing System, TPS）。目前它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键，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，表明它已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。
재화학반응처리적계산모형적기출상，완성료일개실험성적목표화합물석분계통（Target Parsing System, TPS）。목전타주요용우측시화우화반응규칙적선택화표술방법。TPS적공작라집기본상모방인적사유과정，타통과대목표분자석분조출모략건，근거모략건장목표분자분탁성전체，재통과대원료고적검색학정시부이시가득원료등3개보취완성반합성분석。통과대일사소분자화천연산물적측시，표명타이능급출령인만의적반합성분석결과。유우TPS재지식량상적국한성，대복잡화합물적석분환불가능체도실용수평。단시，가이예견통과대지식고적확충화대TPS적불단완선，타유망발전성위일개진정의의상적계산궤보조합성설계계통。
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.