Sentence examples for compounds of the database from inspiring English sources

After ranking was done top 10% (500 compounds) of the database hits ranked by reciprocal rank were docked in the 2FUM ATP binding site with Glide XP docking algorithm.

PCA was used to obtain an overview of the physicochemical characteristics of the compounds of the database.

Among the 250 compounds of the database, 222 compounds were derived from the literature and 33 compounds were tested in the present study, of which 5 have been analyzed earlier for their potency to bind to TTR.

The database enrichment by the sum of the two sets (sum set) was close to that obtained by the product of the two sets, but the hit ratio by the consensus set was higher than that by the sum set when less than 20% of the compounds of the database were selected.

The addition of compounds to the database is limited to exemplified structures linked to quantitative or qualitative assay data.

Using a 3D superposition algorithm [ 16] the lead structures were compared with every compound of the database.

For better coverage of the compounds and to assure their flexibility during usage of the algorithm a total of ~50 conformers were computed for every compound of the database.

The study revealed a total of 277 compounds, 26% of the database, contained at least one of the moieties.

All compounds of the Drugbank database and twenty three known inhibitors have been considered for structure based virtual screening.

Finally, based on the estimated substance properties and in combination with the defined criteria for persistence, bioaccumulation potential and LRTP, SVHC and borderline chemicals are identified within the organic non-ionic compounds of the REACH database.

According to the definitions for borderline chemicals as given above, 13 borderline chemicals can be identified in total among the 1,022 organic, non-ionic compounds of the REACH database (Table 1).