Sentence examples for assigned compounds from inspiring English sources

For this purpose we assigned compounds from a 28,683,050 million compound database build from PubChem data source.

The assigned compounds are shown in Figure 6. Figure 6 20 compounds from the 198 compound test set which were assigned to ether classes.

Where necessary, sample spiking was employed to confirm the identities of assigned compounds.

A suitable representation of compound classes has been given by David Weininger by logical expressions in the SMARTS notation [22] that allow to precisely define structural elements that shall or shall not be present in compounds belonging to an assigned compound class.

^ - known compound; * - similar to compound 2; ** - almost identical to compound 5; *** - similar to compound 8. ^ - known compound; ^^ - no assigned compound name; * - similar compounds.

20,25,26,60 We assigned compound 1 a principal value of 2 (highly active), while the remaining compounds in the training set 2– 5 were assigned a principal value of 1 (active, Table 1).

The ADMET Predictor software uses Kohonen mapping [13, 14] to assign compounds to training and test sets.

We therefore used the constructed ontology described above to automatically assign compounds to their corresponding chemical classes.

Hence, instead of assigning compounds as in- or out-of-domain, they should be associated with different prediction confidences.

k -Means is a basic clustering technique assigning compounds to k randomly initialized centroids using some distance function.

The very recent example of this ontology development strategy is focussing to create a structure based ontology hierarchy in a semi-automated, "self-evolving" way and to automatically assign compounds to these classes [18].