The phrase "a compound in a database" is correct and usable in written English.
It can be used when referring to a specific chemical compound that is stored or recorded within a database, often in scientific or research contexts.
Example: "The researchers were able to retrieve information about a compound in a database that detailed its molecular structure and properties."
Alternatives: "a substance in a database" or "a chemical in a database".
The use of N/A and a database identifier represents the presence or absence of a compound in a given database.
A mass spectrometer (MS) is able to identify compounds not only by the retention time of standard compounds but also by comparing the fragment pattern of a compound in a sample with a fragment pattern database.
For each compound in a database, we compared the InChI(ca) derived from the MOL file with the InChI(ca) strings from the corresponding systematic identifiers (Figure 2).
According to this method, compounds in a database are docked to multiple proteins.
In case one or more ligand structures of the target protein are known and available, virtual screening based on ligand similarities can be used to calculate a ranking of candidate compounds in a database.
Virtual screening is used to distinguish potential leads from inactive compounds in a database of chemical samples.
In our experiments we extend two structural similarity measures with background knowledge and apply them to rank compounds in a database according to their similarity to a known active structure.
For 108 (100 million) compounds in a database this probability is 0.014%." Since 2007, two cases of InChIKey collisions have been reported, which prompted us to investigate if the initial estimates are valid.
This data set – the so-called Virtual DB – has been designed to include nonreactive, drug-like compounds and is frequently used in our group to assess a model's ability to discard inactive compounds in a database screen.
This data set – the so-called Virtual DB – was used to assess the model's ability to discard inactive compounds in a database screen.
