Stacking Interactions of Heterocyclic Drug Fragments with Protein Amide Backbones
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DOI: 10.1002/cmdc.201700721
Abstract: Stacking interactions can be important enthalpic contributors to drug binding. Among the less well‐studied stacking interactions are those occurring between an arene and the π‐face of an amide group. Given the ubiquity of heterocycles in… read more here.
Keywords: fragments protein; stacking interactions; interactions heterocyclic; heterocyclic drug ... See more keywords
Quantitative Characterization of the Binding and Unbinding of Millimolar Drug Fragments with Molecular Dynamics Simulations.
Sign Up to like & getrecommendations! Published in 2017 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.7b00172
Abstract: A quantitative characterization of the binding properties of drug fragments to a target protein is an important component of a fragment-based drug discovery program. Fragments typically have a weak binding affinity, however, making it challenging… read more here.
Keywords: molecular dynamics; quantitative characterization; drug; characterization binding ... See more keywords