Title: comparative molecular similarity analysis
Long Title: IUPAC Gold Book - comparative molecular similarity analysis
DOI: 10.1351/goldbook.11426
Status: current

Definition
A 3D-QSAR method similar to CoMFA that instead uses Gaussian-type functions to calculate the 3D properties of the molecules by the similarity of each molecule
 to each probe at each lattice position surrounding the molecules.

Related Term
- 3D properties: https://goldbook.iupac.org//terms/view/11400

Source
- PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 244 (https://doi.org/10.1515/pac-2012-1204)

Other Outputs
- html: https://goldbook.iupac.org/terms/view/11426/html
- json: https://goldbook.iupac.org/terms/view/11426/json
- xml: https://goldbook.iupac.org/terms/view/11426/xml

Citation: Citation: 'comparative molecular similarity analysis' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. 10.1351/goldbook.11426
License: The IUPAC Gold Book is licensed under Creative Commons Attribution-ShareAlike CC BY-SA 4.0 International (https://creativecommons.org/licenses/by-sa/4.0/) for individual terms.
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Disclaimer: The International Union of Pure and Applied Chemistry (IUPAC) is continuously reviewing and, where needed, updating terms in the Compendium of Chemical Terminology (the IUPAC Gold Book). Users of these terms are encouraged to include the version of a term with its use and to check regularly for updates to term definitions that you are using.
Accessed: 2026-08-06T00:21:39+00:00