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Multiple tautomers of the same compound can be represented with the same standardized or "standard" InChI.
The fractions of the same compound were pooled together and purified by HPLC instrument.
The mass spectrum of the same compound revealed a peak corresponding to its molecular ion at m/z 296.
The crystal structure analysis and H-bonding patterns along with in vitro inhibitory activity against yeast Sir2 of the same compound is presented.
The InChI algorithm has its limitations; the different tautomeric forms of the same compound can be assigned different InChI identifiers in some cases [16, 29].
Inour case the size of the database corresponds roughly to the size of acompressed SD file of the same compound set.
The same name is also often associated with multiple stereoisomers of the same compound, across different databases and within the same database.
Such cases, as that of gibberellin, where the biosynthetic mechanism of the same compound develops independently in plants and their microbial endophytes [34].
High performance of this model is expected in cases where the bioactivities of the same compound on different targets are highly correlated.
The cosine product between the challenge spectrum and the corresponding training spectrum of the same compound was only 0.76 on average; for one challenge it was below 0.01.
Performance is higher in the label removal model, where the removed activity labels might be compensated by activity values of the same compound on related assays.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com