Using AI to create better, more potent medicines OhioState
accuracy of the reactions of different types. This method appears to predict certain reaction types more accurately than others as shown in Table . This is likely due to the relative structural diversity among potential reactants, particularly for substrates that can all provide the same products.
This would certainly be the case in carbon-carbon bond forming reactions as well, which can be assembled in a number of ways from various substrates, potentially leading to a somewhat lower prediction success rate . In addition, as shown in our case studies, in molecules containing more than one functional group, there are often multiple ways in which that molecule can be assembled by targeting each individual functional group as the reaction center.
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