Computational methods that rank the molecules in a database by their forecast continuous or categorical biological or chemical properties.
Note: Virtual screening is often used to predict the ability of molecules to bind to a macromolecular target of known 3D structure, to fit a ligand-based hypothesis of bioactivity, for their similarity to known actives, or to be mutagenic.
Source:
PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 259 (https://doi.org/10.1515/pac-2012-1204)