ligand-based drug design

https://doi.org/10.1351/goldbook.12679
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.
See also: analogue-based drug discovery
Source:
PAC, 2013, 85, 1725. (Glossary of terms used in medicinal chemistry. Part II (IUPAC Recommendations 2013)) on page 1739 [Terms] [Paper]
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. https://doi.org/10.1351/goldbook.12679 RIS BibTex EndNote
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