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The calculation of most of these descriptors for each compound of the dataset was performed using online E-Dragon software (version 1.0).
The relaxation and/or creep response of each compound of the composite is modeled separately and the global response is obtained by an assembly of all contributions.
We skip uninformative fragments that occur in each compound of the dataset, which yields 15 distinctive fragments, all containing bromine.
For each compound of the artificial oil, the α values were calculated by linear regression of lnF versus lnA.
For tools based on small molecule alignments, this requires calculating superpositions between a reference ligand and each compound of the library to obtain a list of hit compounds.
First, dose-response relationships for the respective effect are required for each compound of the mixture; these are, in many cases, available for effects on in vitro systems or test organisms but lacking for human health endpoints.
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The author discusses each compound of every class; the class of compound is followed by detailed descriptions of the structure and mechanism of each drug in its class.
The effect of each compound, on the variables measured, was expressed as the solvent-corrected net effect.
All hearts were perfused for 60 minutes to investigate the effect of each compound and of the different oxygen levels on the changes of CTGF and HIF-1α mRNA expression.
We first determined the IC50 values for each compound for the inhibition of DYRK1A dependent tau phosphorylation at serine 396.
For each compound, values of the potentialpH slopes and pKa s are reported.
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