Chemoinformatics

Virtual screening

Activity, synergy and selectivity are crucial parameters in lead discovery process. In silico technologies such as virtual screening can accelerate this process by focusing on putative active and selective molecules for a biological property and avoiding ADMET problems in a very early stage.

Virtual screening is therefore an efficient decision making tool for selecting hits to develop into leads. Moreover, identification of new applications for known compounds can be undertaken by zthis technique.

Greenpharma virtual screening platform consists in:

  • Greenpharma Database (GPDB) contains 150000 natural compounds; we also have access to the 30 million compounds from Ambinter.com database (mostly synthetic products). These are important sources for virtual screening projects.
  • Greenpharma Target Database (GPTDB) with 10000 protein structures annotated with their source, therapeutic domain and protein family. GPTDB also includes chemosensory receptors.
  • SELNERGYTM, our in-house virtual screening tool. It is a useful tool to explore interactions between chemical and biological spaces eg chemogenomics.