Sentence examples for identifiers of compounds from inspiring English sources

Database identifiers of compounds are one of the entity types annotated in the CHEMDNER corpus [21], e.g., LY541850 or AMN082.

Metabolite information such as the name, molecular formula and metabolic database identifiers of compounds were included in the network, and refined from available metabolomics data for 157 metabolites [ 35].

To provide a unique identifier for chemical compounds, IUPAC developed a unique computer readable identifier of chemical compounds named International Chemical Identifier (InChI) and InChIKey.

The approach was implemented by assigning reactions and metabolites to a network representing each guild (suffixes on metabolite identifiers prevented sharing of compounds common to the metabolism of multiple guilds), while explicit transport reactions accounted for the exchange of metabolites between guild members and the extracellular space.

Table 2 shows the ambiguity of non-systematic identifiers and the average number of compounds per ambiguous identifier within the databases.

In general, this procedure involves generating an unambiguous identifier of a compound independent of the tautomeric form that was used as the input.

All MS n data can be labeled with an InChI identifier of the compound, which is automatically cross-referenced with PubChem and ChemSpider databases.

We have triaged a commercial database to provide human target protein identifiers ranked by the numbers of compounds linked to them via direct biochemical assay data and the numbers of documents from which these associations were extracted.

Common sources of problems are the non-uniqueness of metabolite identifiers (some compounds being represented by generic classes such as "alcohol"), unbalanced atomic species arising from an incorrect stoichiometry or formula for one or more reactants, incorrect or missing cofactors, and enzymes catalysing more than one reaction [ 15].

For an efficient use of the PubChem3D resources, it is necessary to assign a unique identifier to each of compound conformers in the PubChem Compound database and substance conformers in the PubChem Substance database.

This is also reflected in the low average number of compounds per ambiguous identifier (2.1), close to the minimum of 2 that would be reached if all ambiguous identifiers were associated with exactly two compounds.