Exact(1)
To determine the amount of alkaloids in the aqueous extract of green coffee beans, calibration curves were established for each compounds of interest from the series of concentrations (2 6, 1 6 and 1 5 mg/L) of caffeine, theobromine and trigonelline standards, respectively.
Similar(58)
It matches each compound of this cluster.
These six similar compounds are also related with a numerical score indicating the similarity with each compound of interest.
For each compound of the artificial oil, the α values were calculated by linear regression of lnF versus lnA.
We skip uninformative fragments that occur in each compound of the dataset, which yields 15 distinctive fragments, all containing bromine.
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.
By combining the scores obtained from FINDSITEfilt and FINDSITEX ligand based virtual screening runs, the method evaluates the likelihood of each compound of being a true active.
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.
An outline of the workflow can be described as follows: as TrixS BMI does not decompose the compounds into smaller fragments, flexibility is handled by using a conformer generator, which calculates conformational ensembles for each compound of a given library.
Data were processed using the Agilent EZ Chrom Elite software providing retention time and area for each compound of interest.
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