Impact of the CXCR4 structure on docking-based virtual screening of HIV entry inhibitors

Journal of Molecular Graphics and Modelling

Volumn 38, Issue , 2012, Pages 123-136

  Planesas, Jesús M ^a   Pérez Nueno, Violeta I ^a,b   Borrell, José I ^a   Teixidó, Jordi ^a  

^a INSTITUT QUÍMIC DE SARRIÀ   (Spain)

^b LORIA   (France)

Author keywords

CXCR4; Early recovery; Retrospective docking based screening; Scaffold retrieval

Indexed keywords

AREA UNDER THE CURVES; BINDING POCKETS; CHEMOTYPES; CRYSTALLIZED STRUCTURE; CXCR4; CYCLIC PEPTIDES; DOCKING SCORING FUNCTION; ENRICHMENT FACTORS; HIV ENTRY INHIBITORS; HOMOLOGY MODELS; PROTEIN DATA BANK; PROTEIN STRUCTURES; SCORING FUNCTIONS; TEST SETS; VIRTUAL SCREENING;

PROTEINS;

BINDING SITES;

ANTI HUMAN IMMUNODEFICIENCY VIRUS AGENT; CHEMOKINE RECEPTOR CXCR4; CHEMOKINE RECEPTOR CXCR4 ANTAGONIST; IMIDAZOPYRIDINE TETRAHYDRO 8 QUINOLINAMINE; KRH 1636; KRK 1636; N [1,4,8,11 TETRAAZACYCLOTETRADECANYL 1,4 PHENYLENEBIS(METHYLENE)] 2 (AMINOMETHYL)PYRIDINE; PLERIXAFOR; RHODOPSIN; UNCLASSIFIED DRUG;

AREA UNDER THE CURVE; ARTICLE; CONTROLLED STUDY; CRYSTAL STRUCTURE; DRUG BINDING; DRUG SCREENING; DRUG STRUCTURE; HUMAN IMMUNODEFICIENCY VIRUS; MOLECULAR DOCKING; PREDICTION; PRIORITY JOURNAL; PROTEIN STRUCTURE; SCORING SYSTEM;

ANTI-HIV AGENTS; AREA UNDER CURVE; BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DATABASES, PROTEIN; HIV; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN STRUCTURE, SECONDARY; PROTEIN STRUCTURE, TERTIARY; RECEPTORS, CXCR4; RHODOPSIN; SMALL MOLECULE LIBRARIES; STATIC ELECTRICITY; STRUCTURAL HOMOLOGY, PROTEIN; USER-COMPUTER INTERFACE; VIRUS INTERNALIZATION;

EID: 84867407438     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.06.010     Document Type: Article

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