Beware of docking

Beware of docking

Highlights • Docking is a fast and low-cost technology for large-scale drug screening. • Molecular dynamics simulations sometimes reveal docking poses that are actually unstable. • Drug design should consider both binding affinity and residence time. • A molecular dynamics simulation is currently no...

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Veröffentlicht in:Trends in pharmacological sciences (Regular ed.) 2015-02, Vol.36 (2), p.78-95
1. Verfasser: Chen, Yu-Chian
Format: Artikel
Sprache:eng
Schlagworte:
Advanced Basic Science
Algorithms
computer-aided drug design (CADD)
docking
Drug Design
Humans
ligand-based drug design
Ligands
Molecular Conformation
Molecular Docking Simulation
molecular dynamics (MD)
Molecular Dynamics Simulation
occupation time
residence time
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Beschreibung
Zusammenfassung:Highlights • Docking is a fast and low-cost technology for large-scale drug screening. • Molecular dynamics simulations sometimes reveal docking poses that are actually unstable. • Drug design should consider both binding affinity and residence time. • A molecular dynamics simulation is currently not long enough to accurately model residence time.
ISSN:0165-6147
1873-3735
DOI:10.1016/j.tips.2014.12.001