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