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By: Asked from United Kingdom

Free tools for de novo compound generation based on a single compound

Hi all,


I was wondering if anybody knows of any free tools to generate a series of synthetically accessible compounds from one lead compound? I came across this paper (http://www.ploscompbiol.org/article/info%3Adoi%2F10.1371%2Fjournal.pcbi.1002380) which looks really interesting, but I don’t think the software is freely available.

The idea is that a single compound is used as input and by combining it with a series of available chemical starting blocks and a series of standard reactions it can be transformed into new compounds that chemists might like to make. 

Does anybody have any experience such tools?

Thanks for any pointers

Iain
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