Can we use computers to predict novel reactions and discover them experimentally?
In this poster we share with you our unique experience in the field of
computer-assisted discovery of novel recyclizations. We shall briefly overview
our methodology, which involves the following steps:
we elaborated suitable mathematical model to describe a complex recyclization
by a simple diagram (graph); the idea is to superimpose initial and final
structures leading to a single diagram of bonds' redistribution
we developed computer program capable to generate theoretically possible
recyclizations starting from (or leading to) the given heterocycle,
we published selected predictions of still unknown recyclizations for
a specific heterocycle with fused oxazole and pyridine rings,
we confirmed our predictions experimentally and discovered several
new and unusual recyclizations.
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