Computer-Assisted Search and Experimental Discovery of Novel Recyclizations
Babaev, Eugene V.; Efimov, Andrey V.; Orlova, Irina A.; Maiboroda, Dmitriy A.;
Pasichnichenko, Konstantin Yu.; Tsisevich Alexandr A.; Bush, Alexandr A.;
Rybakov, Viktor B.; Bozhenko, Svetlana V.; Lushnikov, Dmitriy E.
Chemistry Department, Moscow
State University, Moscow, 119899,
- 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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