The Impact of Molecular Dynamics Sampling on the Performance of Virtual Screening against GPCRs

The formation of ligand–protein complexes requires simultaneous adaptation of the binding partners. In structure based virtual screening, high throughput docking approaches typically consider the ligand flexibility, but the conformational freedom of the protein is usually taken into account in a lim...

Ausführliche Beschreibung

Gespeichert in:

Bibliographische Detailangaben
Veröffentlicht in:	Journal of chemical information and modeling 2013-11, Vol.53 (11), p.2990-2999
Hauptverfasser:	Tarcsay, Ákos, Paragi, Gábor, Vass, Márton, Jójárt, Balázs, Bogár, Ferenc, Keserű, György M
Format:	Artikel
Sprache:	eng
Schlagworte:	Area Under Curve Binding Sites Biological and medical sciences Cell receptors Cell structures and functions Chemistry Chemokines Crystallography, X-Ray Exact sciences and technology Fundamental and applied biological sciences. Psychology General and physical chemistry General pharmacology General. Nomenclature, chemical documentation, computer chemistry High-Throughput Screening Assays Humans Interactions. Associations Intermolecular phenomena Ligands Lipid Bilayers - chemistry Medical sciences Molecular and cellular biology Molecular biophysics Molecular Docking Simulation Molecular Dynamics Simulation Molecules Pharmaceutical technology. Pharmaceutical industry Pharmacology. Drug treatments Protein Binding Protein Structure, Secondary Protein Structure, Tertiary Proteins Receptors, CXCR4 - chemistry Receptors, Dopamine D3 - chemistry Receptors, G-Protein-Coupled - chemistry Receptors, Histamine - chemistry Receptors, Histamine H4 Receptors, Serotonin - chemistry Sampling Simulation Structural Homology, Protein Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry Thermodynamics User-Computer Interface
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Schreiben Sie den ersten Kommentar!