Selected molecule is displayed in 3D, all molecules are listed in a table and non drug-like compounds appear in blue rows. Importation and exportation of SDFiles dialog boxes are opened. The interface works as a desktop, this mean that in the main window, all sub-windows can be moved, resized and iconized.

 

Many graphs can be automatically generated. We can see here the repartition of compounds by provider in our database.

 

Evaluation of the diversity of providers' databases. The diversity is evaluated using the SCA algorithm.

 

The axis of the chemical space are defined by the PCA1 and PCA2 axis equations obtained from the PCA analysis of 18 000 compounds selected by diversity among 2.6 millions.

 

Many parameters are computed when compounds are inserted in the database. These pre-computed parameters can be used for a quick selection of compounds.