化学反应处理的计算模型  

The Computing Model of Chemical Reaction Processing

作　　者：王利莎[1] 袁身刚[1] 郑崇直[1] 

机构地区：[1]中国科学院上海有机化学研究所,

出　　处：《化学学报》2001年第4期472-478,共7页Acta Chimica Sinica

基　　金：科技部科技攻关项目，国家重点基础研究发展计划(973计划)，中-法合作项目，国家自然科学基金，国家自然科学基金，国家高性能计算基金

摘　　要：介绍了一种将同类反应上升为合成反应知识和在计算机上实现反合成分析的方法.反合成分析是合成设计中最关键的一步,在本工作中采用了基于谋略键寻找的合成设计方法.它有逻辑宜于在计算机上实现的优点.为了实现这个方法,我们首次提出了一种能中肯地描述合成反应的计算模型--反应知识的分类模型.这一模型由三条规则定义:规则A--反应类型;规则B--发生反应的外部条件;规则C--不适宜采用这个反应的情况.这种计算模型能够将海量反应数据中最重要最基本的信息提炼出来,转换成计算机能处理的知识.它也包含有反应适用范围的信息,从而提高了析分过程的外推能力.This article presents a method to raise the generic reaction data to synthetic reaction knowledge and the implementation of retrosynthetic analysis on computer. Retrosynthetic analysis is a key step of synthesis design. We use strategic bond based approach in this work as it has the advantage that its logic is easier to implement. We propose a computing model-classification model of reaction knowledge. This model, which can relevantly describe the reaction knowledge, is defined by using 3 rules: Rule A-reaction type; Rule B-conditions of the reaction and Rule C-the circumstances where the reaction will not work. This computing model can extract the most important and the most essential information from a huge amount of reaction data and convert them into the knowledge that is easily processed on computer, It also includes the information about the full scope and limitations of each transform, accordingly the capability to extrapolate in parsing phase can be enhanced.

关 键 词：反应知识描述 谋略键 反合成分析 有机合成 计算模型 设计 计算机处理 

分 类 号：O621.3[理学—有机化学]