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Fig. 6 | Journal of Cheminformatics

Fig. 6

From: Comparative evaluation of atom mapping algorithms for balanced metabolic reactions: application to Recon 3D

Fig. 6

Incorrect addition–elimination mechanism predicted by DREAM. Acetylcholinesterase (VMH ID: HMR_0641) reaction catalyses the breakdown of acetylcholine (VMH ID: ach) and water (VMH ID: h2o) to form acetate (VMH ID: ac) and choline (VMH ID: chol). The predicted mechanism (bottom) for the acetylcholinesterase reaction does not correspond to the mechanism described by the EC number (top). The (C3–O5) bond is broken and the (C3–O1) bond is formed. However, DREAM predicts that the (C6–O5) bond is broken, followed by formation of the (C6–O1) bond [43]

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Journal of Cheminformatics

ISSN: 1758-2946

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