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Through the experimental and computational outcomes, ion effect between the imidazolium moiety and azomethine ylide proved to be an essential factor for the excellent enantioselectivity.
However, we are now in a position to correct for systematic errors, thereby improving our computational outcomes.
Although correlation of genotype-phenotype offers therapy options that would otherwise remain hidden and may lead to disease specific mutation-guided management strategies, appropriate caution is justified when clinicians are asked to trust computational outcomes for determining patient care [6].
58– 60 Suboptimal computational outcomes should be reconciliated with in vivo/in vitro mutation-induced effects, which may be unexpected in some cases.
Here, we assume that all computational outcomes are equally accurate, and propose to re-rank them by their predicted impact on future science.
The comparison between experimental measurements and computational outcomes showed that our model correctly describes the functioning of PRR response at UV doses lower than 30 J/m, approximately.
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But computational experiments outcomes show that the approach can give considerably more than one optimal solutions what argues instability of the measurement procedure.
By computational experiments outcomes, the paper demonstrates that a set of Kemeny rankings cardinality can be extremely large in small size cases (m = 4, n = 15 … 20) and, consequently, special efforts to build an appropriate convoluting solution are needed.
Our goal is to provide clinicians with a general evaluation of emerging computational methodologies for outcome prediction.
Graphical abstract: Dial-a-molecule workshop: computational prediction of reaction outcomes and optimum synthetic routes.
Computational prediction of reaction outcomes and optimum synthetic routes was a two-day meeting and workshop organised by the EPSRC Dial-a-molecule grand challenge network.
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