Virtual screening and chemoinformatics

In silico virtual screening

Computational procedures can potentially complement experimental approaches by rapid and inexpensive virtual screening (VS) of large compound databases. Structure based VS depends only on a 3D structure of the target protein, a database of compounds, and software to discriminate between active and inactive compounds. Databases of compounds are typically freely available (e.g. from ZINC).

Molecular modeling and protein-ligand docking

Modeling and simulation techniques represent important tools for the understanding of the underlying mechanisms of drug-target interactions. A reliable 3D model of the protein-ligand complex enables rational optimization of the compound to increase its potency.

Chemoinformatics

NOR-Openscreen offers HTS hit analysis, similarity search for compound analogues, data mining, and analysis of structure-activity relationship (SAR).



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Coordinated by University of Oslo in collaboration with SINTEF (Trondheim),the University of Tromsø (UiT), and the University of Bergen (UiB)

 

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About

NOR-Openscreen is the Norwegian node of the EU-Openscreen infrastructure project.

We support the discovery of biologically active substances in all areas of the Life Sciences.