For some of the compounds, the database of EPISuite also contains experimental values determined for chemical properties.
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 compound network characterises the compounds in the database that is to be searched.
Each compound in the database has the reference source.
Enrichment scores for each and every compound in the database were computed using the gene set enrichment analysis algorithm [11].
Using a 3D superposition algorithm [ 16] the lead structures were compared with every compound of the database.
When performing this comparison with compounds as starting point, i.e. establishing if for a list of compounds the databases provide the links between chemical structures and patents they appear in, we obtained similar results.
In practice, high-scoring compounds in the database are predicted to be candidates for the intermediate compounds.
For example, there are 55 compounds in the database that have "carboxylate" in their name but there are 22,160 compounds that contain the "carboxylate" structure.
Chart showing the distribution of the 284 entries for tested uses of compounds within the database.
