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Research Article

A Novel Approach to Retrosynthetic Analysis Using Knowledge Bases Derived from Reaction Databases

Koji Satoh and Kimito Funatsu*^†

Chemical Technology Laboratories, Daiichi Pharmaceutical Co., Ltd., Edogawa-ku, Tokyo 134-8630, Japan, and Department of Knowledge-Based Information Engineering, Toyohashi University of Technology, Tempaku, Toyohashi, Aichi 441-8580, Japan

J. Chem. Inf. Comput. Sci., 1999, 39 (2), pp 316–325

DOI: 10.1021/ci980147y

Publication Date (Web): February 10, 1999

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

†

Toyohashi University of Technology.

Abstract

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.

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