Virtual screening and chemoinformatics

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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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