Understanding ligand-receptor non-covalent binding kinetics using molecular modeling
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 provi...
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| Veröffentlicht in: | Frontiers in bioscience 2017-01, Vol.22 (6), p.960-981, Article 4527 |
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| container_title | Frontiers in bioscience |
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| creator | Tang, Zhiye Roberts, Christopher C Chang, Chia-En A |
| description | 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. |
| doi_str_mv | 10.2741/4527 |
| format | Article |
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| ispartof | Frontiers in bioscience, 2017-01, Vol.22 (6), p.960-981, Article 4527 |
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| language | eng |
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| source | MEDLINE; Alma/SFX Local Collection |
| subjects | Animals beta-Cyclodextrins - chemistry beta-Cyclodextrins - metabolism Binding Sites HIV Protease - chemistry HIV Protease - metabolism HIV Protease Inhibitors - pharmacokinetics HIV Protease Inhibitors - pharmacology Humans Kinetics Ligands Models, Molecular Molecular Dynamics Simulation Polycyclic Compounds - chemistry Polycyclic Compounds - metabolism Protein Binding Receptors, Drug - chemistry Receptors, Drug - metabolism Receptors, G-Protein-Coupled - chemistry Receptors, G-Protein-Coupled - metabolism Structure-Activity Relationship |
| title | Understanding ligand-receptor non-covalent binding kinetics using molecular modeling |
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