12679 IUPAC Gold Book - ligand-based drug design 10.1351/goldbook.12679 12679 current 1 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. 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. 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 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) https://goldbook.iupac.org/terms/view/12679/html https://goldbook.iupac.org/terms/view/12679/json https://goldbook.iupac.org/terms/view/12679/plain 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 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. If you are interested in licensing the Gold Book for commercial use, please contact the IUPAC Executive Director at executivedirector@iupac.org . 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. 2026-06-27T11:00:05+00:00