similarity searching

https://doi.org/10.1351/goldbook.11512

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 [Terms] [Paper]
Citation: 'similarity searching' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.11512 RIS BibTex EndNote
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