Abstract
Kinetic properties may serve as critical differentiators and predictors of drug efficacy and safety, in addition to the traditionally focused binding affinity. However the quantitative structure-kinetics relationship (QSKR) for modeling and ligand design is still poorly understood. This review provides an introduction to the kinetics of drug binding from a fundamental chemistry perspective. We focus on recent developments of computational tools and their applications to non-covalent binding kinetics.
Publication types
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Review
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Research Support, N.I.H., Extramural
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Research Support, U.S. Gov't, Non-P.H.S.
MeSH terms
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Animals
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Binding Sites
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HIV Protease / chemistry
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HIV Protease / metabolism
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HIV Protease Inhibitors / pharmacokinetics
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HIV Protease Inhibitors / pharmacology
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Humans
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Kinetics
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Ligands
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Models, Molecular
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Molecular Dynamics Simulation
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Polycyclic Compounds / chemistry
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Polycyclic Compounds / metabolism
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Protein Binding
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Receptors, Drug / chemistry*
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Receptors, Drug / metabolism*
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Receptors, G-Protein-Coupled / chemistry
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Receptors, G-Protein-Coupled / metabolism
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Structure-Activity Relationship
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beta-Cyclodextrins / chemistry
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beta-Cyclodextrins / metabolism
Substances
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HIV Protease Inhibitors
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Ligands
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Polycyclic Compounds
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Receptors, Drug
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Receptors, G-Protein-Coupled
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beta-Cyclodextrins
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cryptophane E
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HIV Protease
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p16 protease, Human immunodeficiency virus 1
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betadex