Calculation of Molecular Descriptors

The user can calculate the molecular descriptors of one or more chemical compounds, using the Calculate Through Mold2 Enalos Suite function.

Two cases will be considered. The first one deals with the calculation of the molecular descriptors of a single chemical compound, say abacavir (CID 441300 in PubChem) and the second one deals with a Luminescence Cell-Based Counter screen to Identify Inhibitors of A1 Apoptosis (AID 449761 in PubChem).

  • In the first case, the user has three options to insert the compound. The Calculate Trough Mold2 function calculates a large and diverse set of molecular descriptors (777), encoding two-dimensional chemical structure information, including topological, geometric and structural characteristics of compounds. The output is presented as an .xls file.


  • In the second case, the user has to search the PubChem database for AID 449761 and download the .sdf files for both active and inactive compounds. Consequently, the .sdf files can be inserted in the Enalos Suite Import sdf window.