Title: ligand-based drug design
Long Title: IUPAC Gold Book - ligand-based drug design
DOI: 10.1351/goldbook.12679
Status: current

Definition
Method of drug discovery and/or optimization in which the pursuit of new structures and/or structural modifications is based upon one or more ligands known to interact with the molecular target of interest.

Note
This approach is applicable even when no structural detail of the target is known. In such cases a series of analogues is usually prepared and tested to produce structure-activity relationship data that can be extrapolated to indirectly derive a topographical map of the biological surface.

Related Terms
- analogue-based drug discovery: https://goldbook.iupac.org/terms/view/12619
- analogues: https://goldbook.iupac.org/terms/view/12618
- molecular target: https://goldbook.iupac.org/terms/view/12684

Source
- PAC, 2013, 85, 1725. 'Glossary of terms used in medicinal chemistry. Part II (IUPAC Recommendations 2013)' on page 1739 (https://doi.org/10.1351/PAC-REC-12-11-23)

Other Outputs
- html: https://goldbook.iupac.org/terms/view/12679/html
- json: https://goldbook.iupac.org/terms/view/12679/json
- xml: https://goldbook.iupac.org/terms/view/12679/xml

Citation: Citation: 'ligand-based drug design' 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.12679
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: 2026-06-27T11:02:30+00:00