Selective Search Focusing on Retro-Synthetically Important Bonds in A Synthesis Design System

A new capability has been added to the synthesis design system SYNSUP [1]. The new module generates synthetic routes that focus on key-bonds. Key-bonds are selected according to their spatial relationships to chiral atoms and central atoms of functional groups. When the key-bonds cannot be formed by...

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Bibliographic Details
Published in:Journal of Computer Aided Chemistry 2009, Vol.10, pp.104-117
Main Authors: Tanaka, Akio, Kawai, Takashi, Takabatake, Tetsuhiko, Okamoto, Hideho, Bersohn, Malcolm
Format: Article
Language:English
Subjects:
retro-synthesis
Selective search
SYNSUP
Synthesis design
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Summary:A new capability has been added to the synthesis design system SYNSUP [1]. The new module generates synthetic routes that focus on key-bonds. Key-bonds are selected according to their spatial relationships to chiral atoms and central atoms of functional groups. When the key-bonds cannot be formed by any reaction known to SYNSUP, then structure changes in the vicinity of the bonds are effected so that the key-bonds can be disconnected in a retro-synthetic pathway. We called the fashion “selective search”. Such structure changes were studied, using 27 reported total synthesis of 25 naturally occurring compounds. This kind of selective search has been shown to be useful and practical for relatively complicated molecules.
ISSN:1345-8647
1345-8647
DOI:10.2751/jcac.10.104