A novel approach to retrosynthetic analysis using knowledge bases derived from reaction databases

被引：53

作者：

Satoh, K

Funatsu, K ^{[1
]}

机构：

[1] Toyohashi Univ Technol, Dept Knowledge Based Informat Engn, Tempa Ku, Toyohashi, Aichi 4418580, Japan

[2] Daiichi Pharmaceut Co Ltd, Chem Technol Labs, Edogawa Ku, Tokyo 1348630, Japan

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 1999年 / 39卷 / 02期

关键词：

D O I：

10.1021/ci980147y

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A novel approach to empirical retrosynthetic analysis of computer-assisted synthesis design is proposed using the KOSP (Knowledge base-Oriented system for Synthesis Planning) system. KOSP has four functions: (1) strategic site pattern perception, (2) precursor skeleton generation, (3) retrosynthetic scheme evaluation, and (4) retrosynthetic analysis termination. This system is based on knowledge bases in which reactions are abstracted by structural and/or stereo characteristics of reaction sites and their environments. This article describes the framework of KOSP and the results of its execution.

引用

页码：316 / 325

页数：10

共 24 条

[1]

Corey E.J., 1989, The Logic of Chemical Synthesis

[2] THE LOGIC OF CHEMICAL SYNTHESIS - MULTISTEP SYNTHESIS OF COMPLEX CARBOGENIC MOLECULES [J].