The impact of molecular dynamics sampling on the performance of virtual screening against GPCRs

Journal of Chemical Information and Modeling

Volumn 53, Issue 11, 2013, Pages 2990-2999

  Tarcsay, Ákos ^a   Paragi, Gábor ^b,c   Vass, Márton ^a   Jójárt, Balázs ^b   Bogár, Ferenc ^b   Keseru, György M ^a,c  

^a GEDEON RICHTER LTD   (Hungary)

^b UNIVERSITY OF SZEGED   (Hungary)

^c VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; LIGANDS; LIPID BILAYERS; PROTEINS; X RAYS;

CONFORMATIONAL FREEDOM; ENRICHMENT FACTORS; HIGH-THROUGHPUT DOCKING; LIGAND-PROTEIN COMPLEXES; MOLECULAR DYNAMICS SIMULATIONS; PROTEIN CONFORMATION; PROTEIN FLEXIBILITY; VIRTUAL SCREENING;

MOLECULAR DYNAMICS;

CHEMOKINE RECEPTOR CXCR4; CXCR4 PROTEIN, HUMAN; DOPAMINE 3 RECEPTOR; G PROTEIN COUPLED RECEPTOR; HISTAMINE RECEPTOR; HRH4 PROTEIN, HUMAN; LIGAND; SEROTONIN 6 RECEPTOR; SEROTONIN RECEPTOR;

AREA UNDER THE CURVE; ARTICLE; BINDING SITE; CHEMISTRY; COMPUTER INTERFACE; HIGH THROUGHPUT SCREENING; HUMAN; LIPID BILAYER; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN SECONDARY STRUCTURE; PROTEIN TERTIARY STRUCTURE; STRUCTURAL HOMOLOGY; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

AREA UNDER CURVE; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; HIGH-THROUGHPUT SCREENING ASSAYS; HUMANS; LIGANDS; LIPID BILAYERS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; RECEPTORS, CXCR4; RECEPTORS, DOPAMINE D3; RECEPTORS, G-PROTEIN-COUPLED; RECEPTORS, HISTAMINE; RECEPTORS, SEROTONIN; STRUCTURAL HOMOLOGY, PROTEIN; THERMODYNAMICS; USER-COMPUTER INTERFACE;

EID: 84888614101     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400087b     Document Type: Article

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