ISIDA program

Nowadays, more than 4000 types of descriptors are known.17 There exist different ways to classify them. With respect to the type of molecular representation used for their calculations—chemical formula, molecular graph, or spatial positions of atoms—one speaks about ID, 2D, and 3D descriptors, respectively. Descriptors can be global (describing the molecule as a whole) and local (only selected parts are considered). One could distinguish information-based descriptors, which tend to code the information stored in molecular structures, and knowledge-based (or semiempir-ical) descriptors issued from the consideration of the mechanism of action. Most of those descriptors can be obtained with the DRAGON, CODESSA PRO, and ISIDA programs. 

In this section, we demonstrate the performance of this approach to generate in silico novel extractants belonging to two families monoamides14 and phosphoryl-containing podands.15 Most of the calculations were performed with the ISIDA program.20 In order to validate the theoretical predictions, a synthesis of suggested molecules and corresponding extraction experiments was performed after the calculations had been completed. 

ISIDA (In Silico Design and Data Analysis) Program, http //infochim.u-strasbg.fr/ recherche/isida/index.php, 2008. 

---