Chemoinformatics

Inverse docking

SelnergyTM

This tool was developed at Greenpharma. It consists in a docking software to predict interaction energies of a ligand with a protein and a database of 10 000 protein structures with annotated biological properties – eg antibacterial, anti-inflammatory, aging… The goal of this unique software is to allow in silico biological profiling. It provides predictions on the potential selectivity and/or the synergy that molecules may have on a set of protein targets – hence the name of Selnergy.

Selnergy has proven its usefulness in finding cosmetic applications for natural compounds, hence extracts containing these compounds – see our studies of meranzin[1] and ε-viniferin[2]. It has also been  used in drug repositioning with success – see our investigation with Tofisopam[3].

[1]          . Planta Med. 2007;73(12):1235-40 (https://www.ncbi.nlm.nih.gov/pubmed/17853346)

[2]          . Curr Drug Discov Technol. 2005;2(3):161-7 (https://www.ncbi.nlm.nih.gov/pubmed/16472225)

[3]          . Curr Med Chem. 2008;15(30):3196-203 (https://www.ncbi.nlm.nih.gov/pubmed/19075663)