Applying thermodynamic profiling in lead finding and optimization.

Abstract Text

Small-molecule drug discovery involves the optimization of various physicochemical properties of a ligand, particularly its binding affinity for its target receptor (or receptors). In recent years, there has been growing interest in using thermodynamic profiling of ligand-receptor interactions in order to select and optimize those ligands that might be most likely to become drug candidates with desirable physicochemical properties. The thermodynamics of binding is influenced by multiple factors, including hydrogen bonding and hydrophobic interactions, desolvation, residual mobility, dynamics and the local water structure. This article discusses key issues in understanding the effects of these factors and applying this knowledge in drug discovery.

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2016-09-08 14:59:49

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Citation:- Klebe G, .Applying thermodynamic profiling in lead finding and optimization. Nature reviews. Drug discovery 2015-Feb;14()95-110 DOI:10.1038/nrd4486

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Details of Journal

Journal Title - Nature reviews. Drug discovery

ISSN - 1474-1784

Volume - 14

Issue - 2

Publish date - 2015-Feb

Language - eng

Country - England


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