A virtual screening method that calculates the molecular similarity of an input 2D or 3D structure to each of the molecules in a database to identify a requested number of most similar molecules or those above some similarity threshold.
See also: molecular similarity, Tanimoto similarity, Tversky similarity
Source:
PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 256 (https://doi.org/10.1515/pac-2012-1204)