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).