Development of a Program for Construction of a Starting Material Library for AIPHOS

Koji SATOH1, Shukou AZUMA2, Hiroko SATOH2,3 and Kimito FUNATSU*2

1Chemical Technology Research Laboratories,
Daiichi Pharmaceutical Co. Ltd., Edogawa-ku, Tokyo, 134 Japan
2Department of Knowledge-Based Information Engineering,
Toyohashi University of Technology, Tempaku, Toyohashi, Aichi, 441 Japan
3Present Address: Synthetic Organic Chemistry Laboratory,
The Institute of Physical and Chemical Research (RIKEN), Wako, Saitama, 351-01 Japan.

(Received: July 23, 1997; Accepted for publication: October 14, 1997 ; Published on Web : November 8, 1997)

A program to construct a fundamental and original starting material library to embody starting material-oriented retrosynthetic analysis in the AIPHOS system has been developed. The data in the library can be registered automatically from ACD, a commercial chemical structure database, by utilizing this program. This program recognizes synthetic equivalents to categorize functional groups. The resultant library is made up of a hierarchical structure using abstract graphs. The structure, the constructing method of the starting material library for AIPHOS and the registration results of data selected at random from ACD are described. In addition, a brief outline of AIPHOS is included.

Key words: Computer-assisted synthesis planning system, AIPHOS, Starting material library, Abstract graph, Hierarchical structure, ACD

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