Title: quantitative structure–activity relationship
Long Title: IUPAC Gold Book - quantitative structure–activity relationship
DOI: 10.1351/goldbook.QT06977
Status: current

Definition
Quantitative structure–activity relationships (QSAR) are mathematical relationships linking chemical structure and pharmacological activity in a quantitative manner for a series of compounds. Methods which can be used in QSAR include various regression and pattern recognition techniques.QSAR is often taken to be equivalent to chemometrics or multivariate statistical data analysis. It is sometimes used in a more limited sense as equivalent to Hansch analysis. QSAR is a subset of the more general term SPC.

Related Terms
- Hansch analysis: https://goldbook.iupac.org//terms/view/HT06962
- SPC: https://goldbook.iupac.org//terms/view/ST06982
- chemometrics: https://goldbook.iupac.org//terms/view/CT06948
- pattern recognition: https://goldbook.iupac.org//terms/view/PT06976

Source
- PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1149 (https://doi.org/10.1351/pac199769051137)

Other Outputs
- html: https://goldbook.iupac.org/terms/view/QT06977/html
- json: https://goldbook.iupac.org/terms/view/QT06977/json
- xml: https://goldbook.iupac.org/terms/view/QT06977/xml

Citation: Citation: 'quantitative structure–activity relationship' 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.QT06977
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Accessed: 2026-05-06T18:47:30+00:00