SELNERGY for in silico screening
SELNERGY is an in silico screening tool for biological applications. It allows the digital modelling of interactions between chemical molecules (active or inactive molecules – ligands) and their biological targets (proteins, enzymes etc.). SELNERGY is a powerful prospective tool to virtually guide you along the different potential R&D choices to be made.
Together with the GPDB database and a library of 1,500,000 active ligands, SELNERGY in silico screening allows the identification of potentially active molecules for a given target or vice-versa. SELNERGY indicates their biological activity(ies) and their health application(s) (pharmaceutical, cosmetics)
This molecular modeling tool is based on a search for 3D chemical structure similarities between the studied compound and the compounds listed in the GPDB and active ligand databases. SELNERGY allows the screening of several molecules or biological targets of interest, the classification and the selection of the best candidates, in order to rationalize in vitro assays at a later stage.
Approaches to in silico screening
This in silico screening is based on two approaches that take into account either the structure of small active molecules (LBVS) or the structure of the target protein (SBVS). Although either approach can be selected, the two approaches can be used in a complementary manner:
in silico virtual screening based on the ligand (LBVS): using a known molecule structure, SELNERGY searches the databases (GPDB and active ligand) in order to find molecules with similar 3D structures, an equivalent electrostatic charge distribution and a known biological activity. The molecules found by the software are classified according to similarity score and the candidates with the best scores are selected. This technique is based on the assumption that if the chemical structure of two molecules is similar, their biological activities are also similar. Consequently, the biological activity of a molecule of interest can be predicted and applications fields can be defined.
in silico virtual screening based on the structure of the target protein (SBVS): using a biological target with a known chemical structure and 3D conformation (protein, enzyme), SELNERGY searches the databases (GPDB and active ligands) in order to find molecules that can bind to the target of interest. The molecules found by the software are classified according to similarity score and the candidates with the best scores are selected. This method makes it possible to discover compounds that can potentially modulate the biological activity of the target.
In the same way, using a molecule with a known chemical structure, SELNERGY searches for potential biological targets in the databases. This “inverse docking” allows the prediction of the biological activity of a molecule of interest and consequently, of its cosmetic applications.