(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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