Development of an Intelligent Computer System for Organic Synthesis

有机合成智能计算机系统的研制

• 批准号: 12480094
• 负责人: FUJITA Shinsaku
• 金额: $ 6.85万
• 依托单位: Kyoto Institute of Technology
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2000
• 资助国家: 日本
• 起止时间: 2000 至 2001
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-12480094/
• 关键词: organic reaction; stereochemistry; imaginary transition structure; quantum chemistry; symmetry

In order to develop an intelligent computer system for chemistry, we have investigated following items :1. Development of Information System for Organic Reactions : Algorisms for abstracting information on organic reactions from imaginary transition structures (ITSs) have been investigated and published as a monograph containing 16 chapters (S. Fujita, "Computer-Oriented Representation of Organic Reactions", Yoshioka Shoten, x + 370pp (2001)). This publication has been supported by Grant-in-Aid for Publication of Scientific Research Result 135305 (2001) of Japan Society for the Promotion of Science. On the basis of ITSs, an algorithm for enumerating reaction types has been developed and implemented by means of the C language. A search engine named ITS Producer has been developed as a common tool for retrieval of various organic-reaction database. Stereochemical information on flexible cyclohexane derivatives has been manipulated in the light of the pseudo-point-group approach. The sphericity concept proposed by us has been applied to formulate stereochemisty in a molecule and stereoisomerism among molecules.2. Application of Quantum-Chemical and Related Computation of Organic Reactions : To treat molecular symmetry by computer, unit-subduced-cycle-index (USCI) methods and characteristic-monomial (CM) method have been compared as tools of isomer enumeration, where chemical combinatorics are shown to be effective to estimate the sizes of organic reaction database.

为了开发一个智能化的化学计算机系统，我们进行了以下几方面的研究：1.有机反应信息系统的开发：从假想过渡结构（ITS）中提取有机反应信息的算法已经被研究并出版为一本包含16章的专著（S。Fujita，“Computer-Oriented Representation of Organic Reactions”，Yoshioka Shoten，x + 370pp（2001））。本出版物得到了日本科学振兴会科学研究成果135305（2001）出版资助金的支持。在ITS的基础上，提出了一种反应类型计数算法，并用C语言实现。一个名为ITS生产者的搜索引擎已被开发为一个通用的工具，用于检索各种有机反应数据库。柔性环己烷衍生物的立体化学信息已根据伪点群方法进行了操作。我们提出的球度概念已被应用于描述分子内的立体化学和分子间的立体异构现象.量子化学及相关计算在有机反应中的应用：为了用计算机处理分子对称性，比较了单位扣除环指数（USCI）方法和特征单项式（CM）方法作为异构体计数的工具，其中化学组合学被证明是估计有机反应数据库大小的有效方法。

项目成果

Shinsaku Fujita: "Pseudo-Point-group Approach to Stereochemistry and Stereoisomerism of Cyclohexane Derivatives"Proc. Japan Acad. 77・SerB. 197-202 (2001)

Shinsaku Fujita：“环己烷衍生物的立体化学和立体异构现象的伪点群方法”Proc. Japan Acad. 197-202 (2001)

<S. Fujita>__________-: "Characterization of prochirality and classifi cation of meso-compounds by means of the concept of size-invariant subductions"Bull. Chem. Soc. Jpn.. 73. 2009-2016 (2000)

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Shinsaku Fujita: "Pseudo Point-Group Approach to Stereochemisty and stereoisomerism of Cyclohexane Derivatives"Proc. Japan Acad.. 77・SerB. 197-202 (2001)

Shinsaku Fujita：“环己烷衍生物的立体化学和立体异构现象的伪点群方法”Proc. Japan Acad. 77・SerB.

田中伸也, 藤田眞作: "構造式のインターネットコミュニケーション-XyM Notationを中核とするアプローチ"JCPE Journal. 13. 161-168 (2001)

Shinya Tanaka、Masaku Fujita：“结构式的互联网通信 - 以 XyM 表示法为中心的方法”JCPE Journal 13. 161-168 (2001)。

<S. Fujita>__________-: "Combinatorial enumeration of non-rigid isomers with given ligand symmetries on the basis of promolecules with a symmetry of D_<∞h>"J. Chem. Inf. Comput. Sci.,. 40. 426-437 (2000)

<S. Fujita>__________-：“基于 D_<∞h> 对称性的非刚性异构体的组合计数”J. Inf。 -437 (2000)