DOE OSTI · code-22914
Automated Biochemical Reaction Coder (Reactionizer) v1
Abstract
An algorithm that infers the reaction SMARTS pattern for a biochemical reaction, given an atom-atom mapped reaction input. The algorithm can create patterns of variable specificity, depending on user needs. The SMARTS patterns can be used to computationally assess hypothetical biochemical reactions that would generate hypothetical or novel compounds. If all known compounds are run through all known SMARTS, a theoretical biochemical reaction network could be formed for biological discovery purposes.
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Bowen, BenjaminP., Erbilgin, Onur. 2018-05-21. Automated Biochemical Reaction Coder (Reactionizer) v1. https://doi.org/10.11578/dc.20190124.3
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