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This inaccessibility of data compounds the practicality of its use and limits the full potential of information reuse.
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Figure 2 shows an example of the FTSA data compounds 1, 3, and 4 binding to CA XIII.
On the basis of crystallographic data, compound 1 contains a monomeric anion with distorted octahedral geometry.
The advantage of that study was the larger pool of data (139 compounds), which theoretically should help identification of correlations.
In the presence of data incompleteness, compound promiscuity rates are likely underestimated.
That processing, of course, creates still more data, compounding the glut. 5.
The accumulation of DMPK data of compounds in pharmaceutical companies has led to the development of in silico models to predict DMPK profiles of newly identified compounds.
This overall sensitivity parameter proved to be remarkably robust relative to the inclusion or omission of data for specific compounds.
The separation of data into subsets of compounds, which decompose and do not decompose during melting increased the accuracy of the individual models for both properties.
The optimal assignment step maps each atom of the query compound onto an atom of the data set compound.
Hopefully, any intelligence he could have supplied would not have added to the cache of data seized at the compound.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com