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- W2463722425 endingPage "147" @default.
- W2463722425 startingPage "45" @default.
- W2463722425 abstract "Understanding the conformational behaviour of small molecules in free solution and its relationship to biological activity is of fundamental importance to drug discovery. How the free ligand's conformational envelope changes upon binding to its target to adopt the bound (bioactive) conformational envelope vitally impacts on the observed binding affinity. Minimisation of this change is crucial for optimal potency and therefore not only conformational analysis but also understanding of the molecular drivers that control conformational preferences are both required if drug ligands are to be rationally and intentionally designed. Until recently, however, comprehensive experimental measurement of the conformations that a free ligand adopts in solution conditions (its dynamic 3D structure) has not been possible. Techniques for the measurement of free ligand conformations are discussed, including a progressive and recently reported solution NMR method. The chief factors that affect ligand conformation are presented, providing a conformational design toolbox for the medicinal chemist. These two streams are combined to present a framework through which conformational design can be practised. Conformational design is a new emergent tool for the practising medicinal chemist that promises fresh insight, control and productivity in drug discovery." @default.
- W2463722425 created "2016-07-22" @default.
- W2463722425 creator A5003421505 @default.
- W2463722425 creator A5030688126 @default.
- W2463722425 creator A5090677917 @default.
- W2463722425 date "2016-01-01" @default.
- W2463722425 modified "2023-09-23" @default.
- W2463722425 title "Measurement, Interpretation and Use of Free Ligand Solution Conformations in Drug Discovery" @default.
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